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Published work

184 published item(s)

preprint2026arXiv

A Theoretical Framework for Rate-Distortion Limits in Learned Image Compression

We present a novel systematic theoretical framework to analyze the rate-distortion (R-D) limits of learned image compression. While recent neural codecs have achieved remarkable empirical results, their distance from the information-theoretic limit remains unclear. Our work addresses this gap by decomposing the R-D performance loss into three key components: variance estimation, quantization strategy, and context modeling. First, we derive the optimal latent variance as the second moment under a Gaussian assumption, providing a principled alternative to hyperprior-based estimation. Second, we quantify the gap between uniform quantization and the Gaussian test channel derived from the reverse water-filling theorem. Third, we extend our framework to include context modeling, and demonstrate that accurate mean prediction yields substantial entropy reduction. Unlike prior R-D estimators, our method provides a structurally interpretable perspective that aligns with real compression modules and enables fine-grained analysis. Through joint simulation and end-to-end training, we derive a tight and actionable approximation of the theoretical R-D limits, offering new insights into the design of more efficient learned compression systems.

preprint2026arXiv

Deco: Extending Personal Physical Objects into Pervasive AI Companion through a Dual-Embodiment Framework

Individuals frequently form deep attachments to physical objects (e.g., plush toys) that usually cannot sense or respond to their emotions. While AI companions offer responsiveness and personalization, they exist independently of these physical objects and lack an ongoing connection to them. To bridge this gap, we conducted a formative study (N=9) to explore how digital agents could inherit and extend the emotional bond, deriving four design principles (Faithful Identity, Calibrated Agency, Ambient Presence, and Reciprocal Memory). We then present the Dual-Embodiment Companion Framework, instantiated as Deco, a mobile system integrating multimodal Large Language Models (LLMs) and Augmented Reality to create synchronized digital embodiments of users' physical companions. A within-subjects study (N=25) showed Deco significantly outperformed a personalized LLM-empowered digital companion baseline on perceived companionship, emotional bond, and design-principle scales (all p<0.01). A seven-day field deployment (N=17) showed sustained engagement, subjective well-being improvement (p=.040), and three key relational patterns: digital activities retroactively vitalized physical objects, bond deepening was driven by emotional engagement depth rather than interaction frequency, and users sustained bonds while actively navigating digital companions' AI nature. This work highlights a promising alternative for designing digital companions: moving from creating new relationships to dual embodiment, where digital agents seamlessly extend the emotional history of physical objects.

preprint2026arXiv

DiT-JSCC: Rethinking Deep JSCC with Diffusion Transformers and Semantic Representations

Generative joint source-channel coding (GJSCC) has emerged as a new Deep JSCC paradigm for achieving high-fidelity and robust image transmission under extreme wireless channel conditions, such as ultra-low bandwidth and low signal-to-noise ratio. Recent studies commonly adopt diffusion models as generative decoders, but they frequently produce visually realistic results with limited semantic consistency. This limitation stems from a fundamental mismatch between reconstruction-oriented JSCC encoders and generative decoders, as the former lack explicit semantic discriminability and fail to provide reliable conditional cues. In this paper, we propose DiT-JSCC, a novel GJSCC backbone that can jointly learn a semantics-prioritized representation encoder and a diffusion transformer (DiT) based generative decoder, our open-source project aims to promote the future research in GJSCC. Specifically, we design a semantics-detail dual-branch encoder that aligns naturally with a coarse-to-fine conditional DiT decoder, prioritizing semantic consistency under extreme channel conditions. Moreover, a training-free adaptive bandwidth allocation strategy inspired by Kolmogorov complexity is introduced to further improve the transmission efficiency, thereby indeed redefining the notion of information value in the era of generative decoding. Extensive experiments demonstrate that DiT-JSCC consistently outperforms existing JSCC methods in both semantic consistency and visual quality, particularly in extreme regimes.

preprint2026arXiv

Generalization Bounds of Emergent Communications for Agentic AI Networking

The evolution of 6G networking toward agentic AI networking (AgentNet) systems requires a shift from traditional data pipelines to task-aware, agentic AI-native communication solutions. Emergent communication, a novel communication paradigm in which autonomous agents learn their own signaling protocols through interaction, is increasingly viewed as a promising solution to address the challenges posed by existing rigid, predefined protocol-based networking architecture. However, most existing emergent communication frameworks fail to account for physical networking constraints, such as bandwidth and computational complexity, and often lack a rigorous information-theoretical foundation. To address these challenges, this paper introduces a novel emergent communication framework that facilitates collaborative task-solving among heterogeneous agents through an information-theoretic lens. We propose a novel joint loss function that unifies the optimization of decision-making functions and the learning of communication signaling. Our proposed solution is grounded on the multi-agent and multi-task distributed information bottleneck (DIB) theory, which allows the quantification of the fundamental trade-off between task-relevant information representation and computational complexity. We further provide theoretical generalization bounds of the emergent communication protocol during decentralized inference across unseen environmental states. Experimental validation on a real-world hardware prototype confirms that our proposed framework significantly improves generalization performance, compared to the state-of-the-art solutions.

preprint2026arXiv

Secure Semantic Communication With Homomorphic Encryption

In recent years, Semantic Communication (SemCom), which aims to achieve efficient and reliable transmission of meaning between agents, has garnered significant attention from both academia and industry. To ensure the security of communication systems, encryption techniques are employed to safeguard confidentiality and integrity. However, existing encryption schemes encounter obstacles when applied to SemCom. To address this issue, this paper explores the feasibility of applying homomorphic encryption (HE) to SemCom. Initially, we review the encryption algorithms utilized in mobile communication systems and analyze the challenges associated with their application to SemCom. Subsequently, we overview HE techniques and employ scale-invariant feature transform (SIFT) to demonstrate that the extractable semantic information can be preserved in homomorphic encrypted ciphertext. Based on this finding, we further propose the HE-joint source-channel coding (HE-JSCC) scheme, where the traditional JSCC model architecture is modified to support HE operations. Moreover, we present the simulation results for image classification and image generation tasks. Furthermore, we provide potential future research directions for homomorphic encrypted SemCom.

preprint2026arXiv

Strain-Driven "Sinusoidal" Valley Control of Hybridized $Γ-\mathrm{K}$ Excitons

The photoluminescence (PL) of momentum-indirect $\rm Γ- K$ excitons in monolayer WS$_2$ under biaxial strain was recently observed by Blundo et al. [Phys. Rev. Lett. 129, 067402 (2022)], yet its microscopic origin remains elusive. Here we develop a unified framework that reproduces the measured PL and reveals its fundamental excitonic mechanism. We reveal that: (i) the PL originates from genuinely hybridized direct-indirect excitonic eigenstates, rather than nominally mixed species with fixed dominant character; (ii) the direct exciton converts into the indirect one via a previously unrecognized two-step pathway -- exchange-interaction-driven exciton transfer followed by a spin flip; and (iii) a higher-energy indirect exciton, absent from prior studies, acts as a crucial intermediate mediating this conversion. Beyond explaining experiment, our theory predicts a striking strain-driven "sinusoidal'' valley response, furnishing a continuously tunable valley dial that far exceeds binary control schemes. This unified picture of strain-engineered direct-indirect exciton dynamics introduces a new paradigm for manipulating long-lived valley degrees of freedom, opening a pathway toward programmable valley pseudospin engineering and next-generation valleytronic quantum technologies.

preprint2025arXiv

Distributed Information Bottleneck Theory for Multi-Modal Task-Aware Semantic Communication

Semantic communication shifts the focus from bit-level accuracy to task-relevant semantic delivery, enabling efficient and intelligent communication for next-generation networks. However, existing multi-modal solutions often process all available data modalities indiscriminately, ignoring that their contributions to downstream tasks are often unequal. This not only leads to severe resource inefficiency but also degrades task inference performance due to irrelevant or redundant information. To tackle this issue, we propose a novel task-aware distributed information bottleneck (TADIB) framework, which quantifies the contribution of any set of modalities to given tasks. Based on this theoretical framework, we design a practical coding scheme that intelligently selects and compresses only the most task-relevant modalities at the transmitter. To find the optimal selection and the codecs in the network, we adopt the probabilistic relaxation of discrete selection, enabling distributed encoders to make coordinated decisions with score function estimation and common randomness. Extensive experiments on public datasets demonstrate that our solution matches or surpasses the inference quality of full-modal baselines while significantly reducing communication and computational costs.

preprint2024arXiv

Fundamental Limitation of Semantic Communications: Neural Estimation for Rate-Distortion

This paper studies the fundamental limit of semantic communications over the discrete memoryless channel. We consider the scenario to send a semantic source consisting of an observation state and its corresponding semantic state, both of which are recovered at the receiver. To derive the performance limitation, we adopt the semantic rate-distortion function (SRDF) to study the relationship among the minimum compression rate, observation distortion, semantic distortion, and channel capacity. For the case with unknown semantic source distribution, while only a set of the source samples is available, we propose a neural-network-based method by leveraging the generative networks to learn the semantic source distribution. Furthermore, for a special case where the semantic state is a deterministic function of the observation, we design a cascade neural network to estimate the SRDF. For the case with perfectly known semantic source distribution, we propose a general Blahut-Arimoto algorithm to effectively compute the SRDF. Finally, experimental results validate our proposed algorithms for the scenarios with ideal Gaussian semantic source and some practical datasets.

preprint2023arXiv

Modeling and Performance Analysis of Single-Server Database Over Quasi-static Rayleigh Fading Channel

Cloud database is the key technology in cloud computing. The effective and efficient service quality of the cloud database is inseparable from communication technology, just as improving communication quality will reduce the concurrency phenomenon in the ticketing system. In order to visually observe the impact of communication on the cloud database, we propose a Communication-Database (C-D) Model with a single-server database over the quasi-static Rayleigh fading channel, which consists of three parts: CLIENTS SOURCE, COMMUNICATION SYSTEM and DATABASE SYSTEM. This paper uses the queuing model, M/G/1//K, to model the whole system. The C-D Model is analyzed in two cases: nonlinearity and linearity, which correspond to some instances of SISO and MIMO. The simulation results of average staying time, average number of transactions and other performance characteristics are basically consistent with the theoretical results, which verifies the validity of the C-D Model. The comparison of these experimental results also proves that poor communication quality does lead to the reduction in the quality of service.

preprint2022arXiv

Automatic Map Generation for Autonomous Driving System Testing

High-definition (HD) maps are essential in testing autonomous driving systems (ADSs). HD maps essentially determine the potential diversity of the testing scenarios. However, the current HD maps suffer from two main limitations: lack of junction diversity in the publicly available HD maps and cost-consuming to build a new HD map. Hence, in this paper, we propose, FEAT2MAP, to automatically generate concise HD maps with scenario diversity guarantees. FEAT2MAP focuses on junctions as they significantly influence scenario diversity, especially in urban road networks. FEAT2MAP first defines a set of features to characterize junctions. Then, FEAT2MAP extracts and samples concrete junction features from a list of input HD maps or user-defined requirements. Each junction feature generates a junction. Finally, FEAT2MAP builds a map by connecting the junctions in a grid layout. To demonstrate the effectiveness of FEAT2MAP, we conduct experiments with the public HD maps from SVL and the open-source ADS Apollo. The results show that FEAT2MAP can (1) generate new maps of reduced size while maintaining scenario diversity in terms of the code coverage and motion states of the ADS under test, and (2) generate new maps of increased scenario diversity by merging intersection features from multiple maps or taking user inputs.

preprint2022arXiv

Balancing Accuracy and Integrity for Reconfigurable Intelligent Surface-aided Over-the-Air Federated Learning

Over-the-air federated learning (AirFL) allows devices to train a learning model in parallel and synchronize their local models using over-the-air computation. The integrity of AirFL is vulnerable due to the obscurity of the local models aggregated over-the-air. This paper presents a novel framework to balance the accuracy and integrity of AirFL, where multi-antenna devices and base station (BS) are jointly optimized with a reconfigurable intelligent surface (RIS). The key contributions include a new and non-trivial problem jointly considering the model accuracy and integrity of AirFL, and a new framework that transforms the problem into tractable subproblems. Under perfect channel state information (CSI), the new framework minimizes the aggregated model's distortion and retains the local models' recoverability by optimizing the transmit beamformers of the devices, the receive beamformers of the BS, and the RIS configuration in an alternating manner. Under imperfect CSI, the new framework delivers a robust design of the beamformers and RIS configuration to combat non-negligible channel estimation errors. As corroborated experimentally, the novel framework can achieve comparable accuracy to the ideal FL while preserving local model recoverability under perfect CSI, and improve the accuracy when the number of receive antennas is small or moderate under imperfect CSI.

preprint2022arXiv

Communication Beyond Transmitting Bits: Semantics-Guided Source and Channel Coding

Classical communication paradigms focus on accurately transmitting bits over a noisy channel, and Shannon theory provides a fundamental theoretical limit on the rate of reliable communications. In this approach, bits are treated equally, and the communication system is oblivious to what meaning these bits convey or how they would be used. Future communications towards intelligence and conciseness will predictably play a dominant role, and the proliferation of connected intelligent agents requires a radical rethinking of coded transmission paradigm to support the new communication morphology on the horizon. The recent concept of "semantic communications" offers a promising research direction. Injecting semantic guidance into the coded transmission design to achieve semantics-aware communications shows great potential for further breakthrough in effectiveness and reliability. This article sheds light on semantics-guided source and channel coding as a transmission paradigm of semantic communications, which exploits both data semantics diversity and wireless channel diversity together to boost the whole system performance. We present the general system architecture and key techniques, and indicate some open issues on this topic.

preprint2022arXiv

Communication Beyond Transmitting Bits: Semantics-Guided Source and Channel Coding

Classical communication paradigms focus on accurately transmitting bits over a noisy channel, and Shannon theory provides a fundamental theoretical limit on the rate of reliable communications. In this approach, bits are treated equally, and the communication system is oblivious to what meaning these bits convey or how they would be used. Future communications towards intelligence and conciseness will predictably play a dominant role, and the proliferation of connected intelligent agents requires a radical rethinking of coded transmission paradigm to support the new communication morphology on the horizon. The recent concept of "semantic communications" offers a promising research direction. Injecting semantic guidance into the coded transmission design to achieve semantics-aware communications shows great potential for further breakthrough in effectiveness and reliability. This article sheds light on semantics-guided source and channel coding as a transmission paradigm of semantic communications, which exploits both data semantics diversity and wireless channel diversity together to boost the whole system performance. We present the general system architecture and key techniques, and indicate some open issues on this topic.

preprint2022arXiv

Deconfounding Actor-Critic Network with Policy Adaptation for Dynamic Treatment Regimes

Despite intense efforts in basic and clinical research, an individualized ventilation strategy for critically ill patients remains a major challenge. Recently, dynamic treatment regime (DTR) with reinforcement learning (RL) on electronic health records (EHR) has attracted interest from both the healthcare industry and machine learning research community. However, most learned DTR policies might be biased due to the existence of confounders. Although some treatment actions non-survivors received may be helpful, if confounders cause the mortality, the training of RL models guided by long-term outcomes (e.g., 90-day mortality) would punish those treatment actions causing the learned DTR policies to be suboptimal. In this study, we develop a new deconfounding actor-critic network (DAC) to learn optimal DTR policies for patients. To alleviate confounding issues, we incorporate a patient resampling module and a confounding balance module into our actor-critic framework. To avoid punishing the effective treatment actions non-survivors received, we design a short-term reward to capture patients' immediate health state changes. Combining short-term with long-term rewards could further improve the model performance. Moreover, we introduce a policy adaptation method to successfully transfer the learned model to new-source small-scale datasets. The experimental results on one semi-synthetic and two different real-world datasets show the proposed model outperforms the state-of-the-art models. The proposed model provides individualized treatment decisions for mechanical ventilation that could improve patient outcomes.

preprint2022arXiv

Energy-efficient Caching and Task offloading for Timely Status Updates in UAV-assisted VANETs

Intelligent edge network is maturing to enable smart and efficient transportation systems. In this letter, we consider unmanned aerial vehicle (UAV)-assisted vehicular networks where UAVs provide caching and computing services in complement with base station (BS). One major challenge is that vehicles need to obtain timely situational awareness via orchestration of ubiquitous caching and computing resources. Note that cached data for vehicles' perception tasks contains time-varying context information, thus freshness of cached data should be considered in conjunction with task execution to guarantee timeliness of obtained status updates. To this end, we propose a two-stage performance metric to quantify the impact of cache refreshing and computation offloading decisions on the age of status updates. We formulate an energy minimization problem by jointly considering cache refreshing, computation offloading and aging of status updates. To facilitate online decision making, we propose a deep deterministic policy gradient(DDPG)-based solution procedure and incorporate differentiated experience replay mechanism to accelerate convergence. Simulation results show that the performance of proposed solution is competitive in terms of energy consumption for obtaining fresh status updates.

preprint2022arXiv

Evaluation of the systematic shifts of a ${}^{40}\textrm{Ca}^+-{}^{27}\textrm{Al}^+$ optical clock

Quantum-logic-based ${}^{27}\textrm{Al}^+$ optical clock has been demonstrated in several schemes as there are different choices of the auxiliary ion species. In this paper, we present the first detailed evaluation of the systematic shift and the total uncertainty of an ${}^{27}\textrm{Al}^+$ optical clock sympathetically cooled by a ${}^{40}\textrm{Ca}^+$ ion. The total systematic uncertainty of the ${}^{40}\textrm{Ca}^+ - {}^{27}\textrm{Al}^+$ quantum logic clock has been estimated to be $7.9 \times 10^{-18}$, which was mainly limited by the uncertainty of the quadratic Zeeman shift. By comparing the frequency of two counter-propagating clock beams on the same ion, we measured the frequency stability to be $3.7 \times 10^{-14} /\sqrtτ$.

preprint2022arXiv

Generalized Polarization Transform: A Novel Coded Transmission Paradigm

For the upcoming 6G wireless networks, a new wave of applications and services will demand ultra-high data rates and reliability. To this end, future wireless systems are expected to pave the way for entirely new fundamental air interface technologies to attain a breakthrough in spectrum efficiency (SE). This article discusses a new paradigm, named generalized polarization transform (GPT), to achieve an integrated design of coding, modulation, multi-antenna, multiple access, etc., in a real sense. The GPT enabled air interface develops far-reaching insights that the joint optimization of critical air interface ingredients can achieve remarkable gains on SE compared with the state-of-the-art module-stacking design.

preprint2022arXiv

Global strong solutions of 3D Compressible Navier-Stokes equations with short pulse type initial data

Short pulse initial datum is referred to the one supported in the ball of radius $δ$ and with amplitude $δ^{\frac12}$ which looks like a pulse. It was first introduced by Christodoulou to prove the formation of black holes for Einstein equations and also to catch the shock formation for compressible Euler equations. The aim of this article is to consider the same type initial data, which allow the density of the fluid to have large amplitude $δ^{-\fracαγ}$ with $δ\in(0,1],$ for the compressible Navier-Stokes equations. We prove the global well-posedness and show that the initial bump region of the density with large amplitude will disappear within a very short time. As a consequence, we obtain the global dynamic behavior of the solutions and the boundedness of $\|\nabla u\|_{L^1([0,\infty);L^\infty)}$. The key ingredients of the proof lie in the new observations for the effective viscous flux and new decay estimates for the density via the Lagrangian coordinate.

preprint2022arXiv

Phonon-mediated Migdal effect in semiconductor detectors

The Migdal effect inside detectors provides a new possibility of probing the sub-GeV dark matter (DM) particles. While there has been well-established methods treating the Migdal effect in isolated atoms, a coherent and complete description of the valence electrons in semiconductor is still absent. The bremstrahlung-like approach is a promising attempt, but it turns invalid for DM masses below a few tens of MeV. In this paper, we lay out a framework where phonon is chosen as an effective degree of freedom to describe the Migdal effect in semiconductors. In this picture, a valence electron is excited to the conduction state via exchange of a virtual phonon, accompanied by a multi-phonon process triggered by an incident DM particle. Under the incoherent approximation, it turns out that this approach can effectively push the sensitivities of the semiconductor targets further down to the MeV DM mass region.

preprint2022arXiv

Phonon-mediated superconductivity in two-dimensional hydrogenated phosphorus carbide: HPC$_{3}$

In the recent years, three-dimensional (3D) high-temperature superconductors at ultrahigh pressure have been reported, typical examples are the polyhydrides H$_{3}$S, LaH$_{10}$, and YH$_{9}$, etc. To find high-temperature superconductors in two-dimensional (2D) at atmosphere pressure is another research hotspot. Here, we investigated the possible superconductivity in a hydrogenated monolayer phosphorus carbide based on first-principles calculations. The results reveal that monolayer PC$_{3}$ transforms from a semiconductor to a metal after hydrogenation. Interestingly, the C-$π$-bonding band contributes most to the states at the Fermi level. Based on the electron-phonon coupling mechanism, it is found that the electron-phonon coupling constant of HPC$_{3}$ is 0.95, which mainly origins from the coupling of C-$π$ electrons with the in-plane vibration modes of C and H. The calculated critical temperature $T_{c}$ is 31.0 K, which is higher than most of the 2D superconductors. By further applying biaxial tensile strain of 3$\%$, the $T_{c}$ can be boosted to 57.3 K, exceeding the McMillan limit. Thus, hydrogenation and strain are effective ways for increasing the superconducting $T_{c}$ of 2D materials.

preprint2022arXiv

READ: Large-Scale Neural Scene Rendering for Autonomous Driving

Synthesizing free-view photo-realistic images is an important task in multimedia. With the development of advanced driver assistance systems~(ADAS) and their applications in autonomous vehicles, experimenting with different scenarios becomes a challenge. Although the photo-realistic street scenes can be synthesized by image-to-image translation methods, which cannot produce coherent scenes due to the lack of 3D information. In this paper, a large-scale neural rendering method is proposed to synthesize the autonomous driving scene~(READ), which makes it possible to synthesize large-scale driving scenarios on a PC through a variety of sampling schemes. In order to represent driving scenarios, we propose an ω rendering network to learn neural descriptors from sparse point clouds. Our model can not only synthesize realistic driving scenes but also stitch and edit driving scenes. Experiments show that our model performs well in large-scale driving scenarios.

preprint2022arXiv

Reconfigurable Intelligent Surface (RIS)-aided Vehicular Networks: Their Protocols, Resource Allocation, and Performance

Reconfigurable intelligent surfaces (RISs) assist in paving the way for the evolution of conventional vehicular networks to autonomous driving. Having said that, the 3rd Generation Partnership Project (3GPP) faces numerous open challenges concerning the RIS-aided vehicle-to-everything (V2X) solutions of the near future. To tackle these challenges and to stimulate future research, this article focuses on the prospective transmission design of RIS-aided V2X communications. In particular, two V2X sidelink modes are enhanced by exploiting RISs and their variants, followed by a customized transmission frame structure that partitions the transmission efforts into different phases. Next, effective channel tracking and resource allocation techniques are developed for attaining a high beamforming gain at low overhead and complexity. Finally, promising research topics are highlighted and future 3GPP standardization items are proposed for RISaided V2X systems.

preprint2022arXiv

Renormalization of divergent moment in probability theory

Some probability distributions have moments, and some do not. For example, the normal distribution has power moments of arbitrary order, but the Cauchy distribution does not have power moments. In this paper, by analogy with the renormalization method in quantum field theory, we suggest a renormalization scheme to remove the divergence in divergent moments. We establish more than one renormalization procedure to renormalize the same moment to prove that the renormalized moment is scheme-independent. The power moment is usually a positive-integer-power moment; in this paper, we introduce nonpositive-integer-power moments by a similar treatment of renormalization. An approach to calculating logarithmic moment from power moment is proposed, which can serve as a verification of the validity of the renormalization procedure. The renormalization schemes proposed are the zeta function scheme, the subtraction scheme, the weighted moment scheme, the cut-off scheme, the characteristic function scheme, the Mellin transformation scheme, and the power-logarithmic moment scheme. The probability distributions considered are the Cauchy distribution, the Levy distribution, the q-exponential distribution, the q-Gaussian distribution, the normal distribution, the Student's t-distribution, and the Laplace distribution.

preprint2022arXiv

Selective Trapping of Hexagonally Warped Topological Surface States in a Triangular Quantum Corral

The surface of a three-dimensional topological insulator (TI) hosts two-dimensional massless Dirac fermions (DFs), the gapless and spin-helical nature of which yields many exotic phenomena, such as the immunity of topological surface states (TSS) to back-scattering. This leads to their high transmission through surface defects or potential barriers. Quantum corrals, previously elaborated on metal surfaces, can act as nanometer-sized electronic resonators to trap Schrödinger electrons by quantum confinement. It is thus intriguing, concerning their peculiar nature, to put the Dirac electrons of TSS to the test in similar circumstances. Here, we report the behaviors of TSS in a triangular quantum corral (TQC) fabricated by epitaxially growing Bi bilayer nanostructures on the surfaces of Bi2Te3 films. Unlike a circular corral, the TQC is supposed to be totally transparent for DFs. By mapping the electronic structure of TSS inside TQCs through a low-temperature scanning tunneling microscope in the real space, both the trapping and de-trapping behaviors of the TSS electrons are observed. The selection rules are found to be governed by the geometry and spin texture of the constant energy contour of TSS upon the strong hexagonal warping in Bi2Te3. Careful analysis of the quantum interference patterns of quasi-bound states yields the corresponding wave vectors of trapped TSS, through which two trapping mechanisms favoring momenta in different directions are uncovered. Our work indicates the extended nature of TSS and elucidates the selection rules of the trapping of TSS in the presence of a complicated surface state structure, giving insights into the effective engineering of DFs in TIs.

preprint2022arXiv

Semiconductor-metal phase transition and emergent charge density waves in 1T-ZrX$_2$ (X = Se, Te) at the two-dimensional limit

Charge density wave (CDW) is a collective quantum phenomenon in metals and features a wave-like modulation of the conduction electron density. A microscopic understanding and experimental control of this many-body electronic state in atomically thin materials remain hot topics in materials physics. By means of material engineering, we realized a dimensionality and Zr intercalation induced semiconductor-metal phase transition in 1T-ZrX$_2$ (X = Se, Te) ultra-thin films, accompanied by a commensurate 2 $\times$ 2 CDW order. Furthermore, we observed a CDW energy gap up to 22 meV around the Fermi level. Fourier-transformed scanning tunneling microscopy and angle-resolved photoemission spectroscopy reveal that 1T-ZrX$_2$ films exhibit the simplest Fermi surface among the known CDW materials in TMDCs, consisting only of Zr 4d-derived elliptical electron conduction band at the corners of the Brillouin zone.

preprint2022arXiv

Towards Semantic Communications: A Paradigm Shift

The last seventy years have witnessed the transition of communication from Shannon's theoretical concept to current high-efficient practical systems. Classical communication systems address the capability-deficiency issue mainly by module-stacking and technique-densification with ever-increasing complexity. In such a traditional viewpoint, classical source coding only uses explicit probabilistic models to compress data, regardless of the meaning of transmitted source messages. Also, channel coded transmission does not identify the source content. In this sense, state-of-the-art communication systems work merely at the technical level as summarized by Weaver. Unlike the traditional system design philosophy, this article proposes a new route to boost the system capabilities towards intelligence-endogenous and primitive-concise communications. The communication paradigm upgrades to the semantic level, which is radically different since all the key techniques imply the use of meanings of transmitted data, thus deeply changing the design of the communication system. This paradigm shifting unveils a promising direction due to its ability to offer an identical quality of service with much lower data transmission requirement. Different from other similar works, this article constitutes a brief tutorial on the framework of semantic communications, its gain analyzed from the information theory perspective, a method to calculate the semantic compression bound, and an exemplary use case of semantic communications.

preprint2022arXiv

Transverse Oscillating Bubble Enhanced Laser-driven Betatron X-ray Radiation Generation

Ultrafast high-brightness X-ray pulses have proven invaluable for a broad range of research. Such pulses are typically generated via synchrotron emission from relativistic electron bunches using large-scale facilities. Recently, significantly more compact X-ray sources based on laser-wakefield accelerated (LWFA) electron beams have been demonstrated. In particular, laser-driven sources, where the radiation is generated by transverse oscillations of electrons within the plasma accelerator structure (so-called betatron oscillations) can generate highly-brilliant ultrashort X-ray pulses using a comparably simple setup. Here, we experimentally demonstrate a method to markedly enhance and control the parameters of LWFA-driven betatron X-ray emission. With our novel Transverse Oscillating Bubble Enhanced Betatron Radiation (TOBER) scheme, we show a significant increase in the number of generated photons by specifically manipulating the amplitude of the betatron oscillations. We realize this through an orchestrated evolution of the temporal laser pulse shape and the accelerating plasma structure. This leads to controlled off-axis injection of electrons that perform large-amplitude collective transverse betatron oscillations, resulting in increased radiation emission. Our concept holds the promise for a method to optimize the X-ray parameters for specific applications, such as time-resolved investigations with spatial and temporal atomic resolution or advanced high-resolution imaging modalities, and the generation of X-ray beams with even higher peak and average brightness.

preprint2022arXiv

X-ray fine structure of a limb solar flare revealed by Insight-HXMT, RHESSI and Fermi

We conduct a detailed analysis of an M1.3 limb flare occurring on 2017 July 3, which have the X-ray observations recorded by multiple hard X-ray telescopes, including Hard X-ray Modulation Telescope (Insight-HXMT), Ramaty High Energy Solar Spectroscopic Imager (RHESSI), and The Fermi Gamma-ray Space Telescope (FERMI). Joint analysis has also used the EUV imaging data from the Atmospheric Imaging Assembly (AIA) aboard the Solar Dynamic Observatory. The hard X-ray spectral and imaging evolution suggest a lower corona source, and the non-thermal broken power law distribution has a rather low break energy $\sim$ 15 keV. The EUV imaging shows a rather stable plasma configuration before the hard X-ray peak phase, and accompanied by a filament eruption during the hard X-ray flare peak phase. Hard X-ray image reconstruction from RHESSI data only shows one foot point source. We also determined the DEM for the peak phase by SDO/AIA data. The integrated EM beyond 10 MK at foot point onset after the peak phase, while the $>$ 10 MK source around reconnection site began to fade. The evolution of EM and hard X-ray source supports lower corona plasma heating after non-thermal energy dissipation. The combination of hard X-ray spectra and images during the limb flare provides the understanding on the interchange of non-thermal and thermal energies, and relation between lower corona heating and the upper corona instability.

preprint2021arXiv

On the global small solution of 2-D Prandtl system with initial data in the optimal Gevrey class

Motivated by \cite{DG19}, we prove the global existence and large time behavior of small solutions to 2-D Prandtl system for data with Gevrey 2 regularity in the $x$ variable and Sobolev regularity in the $y$ variable. In particular, we extend the global well-posedness result in \cite{PZ5} for 2-D Prandtl system with analytic data to data with optimal Gevery regularity in the sense of \cite{Ger1}.

preprint2021arXiv

Phase-manipulation-induced Majorana Mode and Braiding Realization in Iron-based Superconductor Fe(Te,Se)

Recent experiment reported the evidence of dispersing one-dimensional Majorana mode trapped by the crystalline domain walls in FeSe$_{0.45}$Te$_{0.55}$. Here, we perform the first-principles calculations to show that iron atoms in the domain wall spontaneously form the ferromagnetic order in line with orientation of the wall. The ferromagnetism can impose a $π$ phase difference between the domain-wall-separated surface superconducting regimes under the appropriate width and magnetization of the wall. Accordingly, the topological surface superconducting state of FeSe$_{0.45}$Te$_{0.55}$ can give rise to one-dimensional Majorana modes trapped by the wall. More interestingly, we further propose a surface junction in the form of FeSe$_{0.45}$Te$_{0.55}$/ferromagnet/FeSe$_{0.45}$Te$_{0.55}$, which can be adopted to create and fuse the Majorana zero modes through controlling the width or magnetization of the interior ferromagnetic barrier. The braiding and readout of Majorana zero modes can be realized by the designed device. Such surface junction has the potential application in the superconducting topological quantum computation.

preprint2020arXiv

Clinical connectivity map for drug repurposing: using laboratory tests to bridge drugs and diseases

Drug repurposing has attracted increasing attention from both the pharmaceutical industry and the research community. Many existing computational drug repurposing methods rely on preclinical data (e.g., chemical structures, drug targets), resulting in translational problems for clinical trials. In this study, we propose a clinical connectivity map framework for drug repurposing by leveraging laboratory tests to analyze complementarity between drugs and diseases. We establish clinical drug effect vectors (i.e., drug-laboratory test associations) by applying a continuous self-controlled case series model on a longitudinal electronic health record data. We establish clinical disease sign vectors (i.e., disease-laboratory test associations) by applying a Wilcoxon rank sum test on a large-scale national survey data. Finally, we compute a repurposing possibility score for each drug-disease pair by applying a dot product-based scoring function on clinical disease sign vectors and clinical drug effect vectors. We comprehensively evaluate 392 drugs for 6 important chronic diseases (e.g., asthma, coronary heart disease, type 2 diabetes, etc.). We discover not only known associations between diseases and drugs but also many hidden drug-disease associations. Moreover, we are able to explain the predicted drug-disease associations via the corresponding complementarity between laboratory tests of drug effect vectors and disease sign vectors. The proposed clinical connectivity map framework uses laboratory tests from electronic clinical information to bridge drugs and diseases, which is explainable and has better translational power than existing computational methods. Experimental results demonstrate the effectiveness of the proposed framework and suggest that our method could help identify drug repurposing opportunities, which will benefit patients by offering more effective and safer treatments.

preprint2020arXiv

Describing Migdal effects in diamond crystal with atom-centered localized Wannier functions

Recent studies have theoretically investigated the atomic excitation and ionization induced by the dark matter (DM)-nucleus scattering, and it is found that the suddenly recoiled atom is much more likely to excite or lose its electrons than expected. Such phenomenon is called the "Migdal effect". In this paper, we extend the established strategy to describe the Migdal effect in isolated atoms to the case in semiconductors under the framework of tight-binding (TB) approximation. Since the localized aspects of electrons are respected in form of the Wannier functions (WFs), the extension of the existing Migdal approach for isolated atoms is much more natural, while the extensive nature of electrons in solids is reflected in the hopping integrals. We take diamond target as a concrete proof of principle for the methodology, and calculate relevant energy spectra and projected sensitivity of such diamond detector. It turns out that our method as a preliminary attempt is practically effective.

preprint2020arXiv

Document Classification for COVID-19 Literature

The global pandemic has made it more important than ever to quickly and accurately retrieve relevant scientific literature for effective consumption by researchers in a wide range of fields. We provide an analysis of several multi-label document classification models on the LitCovid dataset, a growing collection of 23,000 research papers regarding the novel 2019 coronavirus. We find that pre-trained language models fine-tuned on this dataset outperform all other baselines and that BioBERT surpasses the others by a small margin with micro-F1 and accuracy scores of around 86% and 75% respectively on the test set. We evaluate the data efficiency and generalizability of these models as essential features of any system prepared to deal with an urgent situation like the current health crisis. Finally, we explore 50 errors made by the best performing models on LitCovid documents and find that they often (1) correlate certain labels too closely together and (2) fail to focus on discriminative sections of the articles; both of which are important issues to address in future work. Both data and code are available on GitHub.

preprint2020arXiv

DrugDBEmbed : Semantic Queries on Relational Database using Supervised Column Encodings

Traditional relational databases contain a lot of latent semantic information that have largely remained untapped due to the difficulty involved in automatically extracting such information. Recent works have proposed unsupervised machine learning approaches to extract such hidden information by textifying the database columns and then projecting the text tokens onto a fixed dimensional semantic vector space. However, in certain databases, task-specific class labels may be available, which unsupervised approaches are unable to lever in a principled manner. Also, when embeddings are generated at individual token level, then column encoding of multi-token text column has to be computed by taking the average of the vectors of the tokens present in that column for any given row. Such averaging approach may not produce the best semantic vector representation of the multi-token text column, as observed while encoding paragraphs or documents in natural language processing domain. With these shortcomings in mind, we propose a supervised machine learning approach using a Bi-LSTM based sequence encoder to directly generate column encodings for multi-token text columns of the DrugBank database, which contains gold standard drug-drug interaction (DDI) labels. Our text data driven encoding approach achieves very high Accuracy on the supervised DDI prediction task for some columns and we use those supervised column encodings to simulate and evaluate the Analogy SQL queries on relational data to demonstrate the efficacy of our technique.

preprint2020arXiv

Global existence and decay of solutions to Prandtl system with small analytic data

In this paper, we prove the global existence and the large time decay estimate of solutions to Prandtl system with small initial data, which is analytical in the tangential variable. The key ingredient used in the proof is to derive sufficiently fast decay-in-time estimate of some weighted analytic energy estimate to a quantity, which consists of a linear combination of the tangential velocity with its primitive one, and which basically controls the evolution of the analytical radius to the solutions. Our result can be viewed as a global-in-time Cauchy-Kowalevsakya result for Prandtl system with small analytical data.

preprint2020arXiv

Global small analytic solutions of MHD boundary layer equations

In this paper, we prove the global existence and the large time decay estimate of solutions to the two-dimensional MHD boundary layer equations with small initial data, which is analytical in the tangential variable. The main idea of the proof is motivated by that of \cite{PZ5}. The additional difficulties are: 1. there appears the magnetic field; 2. the far field here depends on the tangential variable; 3. the Reynolds number is different from magnetic Reynolds number. In particular, we solved an open question in \cite{XY19} concerning the large time existence of analytical solutions to the MHD boundary layer equations.

preprint2020arXiv

Graph Embedding on Biomedical Networks: Methods, Applications, and Evaluations

Graph embedding learning that aims to automatically learn low-dimensional node representations, has drawn increasing attention in recent years. To date, most recent graph embedding methods are evaluated on social and information networks and are not comprehensively studied on biomedical networks under systematic experiments and analyses. On the other hand, for a variety of biomedical network analysis tasks, traditional techniques such as matrix factorization (which can be seen as a type of graph embedding methods) have shown promising results, and hence there is a need to systematically evaluate the more recent graph embedding methods (e.g. random walk-based and neural network-based) in terms of their usability and potential to further the state-of-the-art. We select 11 representative graph embedding methods and conduct a systematic comparison on 3 important biomedical link prediction tasks: drug-disease association (DDA) prediction, drug-drug interaction (DDI) prediction, protein-protein interaction (PPI) prediction; and 2 node classification tasks: medical term semantic type classification, protein function prediction. Our experimental results demonstrate that the recent graph embedding methods achieve promising results and deserve more attention in the future biomedical graph analysis. Compared with three state-of-the-art methods for DDAs, DDIs and protein function predictions, the recent graph embedding methods achieve competitive performance without using any biological features and the learned embeddings can be treated as complementary representations for the biological features. By summarizing the experimental results, we provide general guidelines for properly selecting graph embedding methods and setting their hyper-parameters for different biomedical tasks.

preprint2020arXiv

On the radius of analyticity of solutions to semi-linear parabolic systems

We study the radius of analyticity~$R(t)$ in space, of strong solutions to systems of scale-invariant semi-linear parabolic equations. It is well-known that near the initial time,~$R(t)t^{-\frac12}$ is bounded from below by a positive constant. In this paper we prove that~$\displaystyle\liminf_{t\rightarrow 0} R(t)t^{-\frac12}= \infty$, and assuming higher regularity for the initial data, we obtain an improved lower bound near time zero. As an application, we prove that for any global solution~$u\in C([0,\infty); H^{\frac12}(\R^3))$ of the Navier-Stokes equations, there holds~$\displaystyle\liminf_{t\rightarrow \infty} R(t)t^{-\frac12}= \infty$.

preprint2020arXiv

Quantile regression for compositional covariates

Quantile regression is a very important tool to explore the relationship between the response variable and its covariates. Motivated by mean regression with LASSO for compositional covariates proposed by Lin et al. (2014), we consider quantile regression with no-penalty and penalty function. We develop the computational algorithms based on linear programming. Numerical studies indicate that our methods provides the better alternative than mean regression under many settings, particularly for heavy-tailed or skewed distribution of the error term. Finally, we study the fat data using the proposed method.

preprint2020arXiv

Stability of Couette flow for 2D Boussinesq system with vertical dissipation

This paper establishes the nonlinear stability of the Couette flow for the 2D Boussinesq equations with only vertical dissipation. The Boussinesq equations concerned here model buoyancy-driven fluids such as atmospheric and oceanographic flows. Due to the presence of the buoyancy forcing, the energy of the standard Boussinesq equations could grow in time. It is the enhanced dissipation created by the linear non-self-adjoint operator $y\partial_x -ν\partial_{yy}$ in the perturbation equation that makes the nonlinear stability possible. When the initial perturbation from the Couette flow $(y, 0)$ is no more than the viscosity to a suitable power (in the Sobolev space $H^b$ with $b>\frac43$), we prove that the solution of the 2D Boussnesq system with only vertical dissipation on $\mathbb T\times \mathbb R$ remains close to the Couette at the same order. A special consequence of this result is the stability of the Couette for the 2D Navier-Stokes equations with only vertical dissipation.

preprint2020arXiv

The Brownian Motion in an Ideal Quantum Qas

A Brownian particle in an ideal quantum gas is considered. The mean square displacement (MSD) is derived. The Bose-Einstein or Fermi-Dirac distribution, other than the Maxwell-Boltzmann distribution, provides a different stochastic force compared with the classical Brownian motion. The MSD, which depends on the thermal wavelength and the density of medium particles, reflects the quantum effect on the Brownian particle explicitly. The result shows that the MSD in an ideal Bose gas is shorter than that in a Fermi gas. The behavior of the quantum Brownian particle recovers the classical Brownian particle as the temperature raises. At low temperatures, the quantum effect becomes obvious. For example, there is a random motion of the Brownian particle due to the fermionic exchange interaction even the temperature is near the absolute zero.

preprint2019arXiv

Global well-posedness of $3$-D anisotropic Navier-Stokes system with small unidirectional derivative

In \cite{LZ4}, the authors proved that as long as the one-directional derivative of the initial velocity is sufficiently small in some scaling invariant spaces, then the classical Navier-Stokes system has a global unique solution. The goal of this paper is to extend this type of result to the 3-D anisotropic Navier-Stokes system $(ANS)$ with only horizontal dissipation. More precisely, given initial data $u_0=(u_0^\h,u_0^3)\in \cB^{0,\f12},$ $(ANS)$ has a unique global solution provided that $|D_\h|^{-1}\pa_3u_0$ is sufficiently small in the scaling invariant space $\cB^{0,\f12}.$

preprint2019arXiv

Heat kernel approach for confined quantum gas

In this paper, based on the heat kernel technique, we calculate equations of state and thermodynamic quantities for ideal quantum gases in confined space with external potential. Concretely, we provide expressions for equations of state and thermodynamic quantities by means of heat kernel coefficients for ideal quantum gases. Especially, using an analytic continuation treatment, we discuss the application of the heat kernel technique to Fermi gases in which the expansion diverges when the fugacity $z>1$. In order to calculate the modification of heat kernel coefficients caused by external potentials, we suggest an approach for calculating the expansion of the global heat kernel of the operator $-Δ+U\left( x\right) $ based on an approximate method of the calculation of spectrum in quantum mechanics. At last, we discuss the properties of quantum gases under the condition of weak and complete degeneration, respectively.

preprint2019arXiv

Van der Waals stacked multilayer in-plane graphene/hexagonal boron nitride heterostructure: its interfacial thermal transport properties

Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed heterostructures, critical to various applications in nanoelectronics, however, have not been thoroughly explored. Herein, we construct two configurations of multilayer in-plane graphene/hexagonal boron nitride (Gr/h-BN) heterostructures (i.e. mixed heterostructures) via weak van der Waals (vdW) interactions and systematically investigate the dependence of their interfacial thermal conductance (ITC) on the number of layers using non-equilibrium molecular dynamics (NEMD) simulations. The computational results show that the ITC of two configurations of multilayer in-plane Gr/h-BN heterostructures (MIGHHs) decrease with increasing layer number n and both saturate at n = 3. And surprisingly, we find that the MIGHH is more advantageous to interfacial thermal transport than the monolayer in-plane Gr/h-BN heterostructure, which is in strong contrast to the commonly held notion that the multilayer structures of Gr and h-BN suppress the phonon transmission. The underlying physical mechanisms for these puzzling phenomena are probed through the analyses of heat flux, temperature jump, stress concentration factor, overlap of phonon vibrational spectra and phonon participation ratio. In particular, by changing the stacking angle of MIGHH, a higher ITC can be obtained due to the thermal rectification behavior. Furthermore, we find that the ITC in MIGHH can be well-regulated by controlling the coupling strength between layers. Our findings here are of significance for understanding the interfacial thermal transport behaviors of multilayer in-plane Gr/h-BN heterostructure, and are expected to attract extensive interest in exploring its new physics and applications.

preprint2016arXiv

A transportable 40Ca+ single-ion clock with $7.7\times 10^{-17}$ systematic uncertainty

A transportable optical clock refer to the $4s^2S_{1/2}-3d^2D_{5/2}$ electric quadrupole transition at 729 nm of single $^{40}Ca^+$ trapped in mini Paul trap has been developed. The physical system of $^{40}Ca^+$ optical clock is re-engineered from a bulky and complex setup to an integration of two subsystems: a compact single ion unit including ion trapping and detection modules, and a compact laser unit including laser sources, beam distributor and frequency reference modules. Apart from the electronics, the whole equipment has been constructed within a volume of 0.54 $m^3$. The systematic fractional uncertainty has been evaluated to be $7.7\times 10^{-17}$, and the Allan deviation fits to be $2.3\times {10}^{-14}/\sqrtτ$ by clock self-comparison with a probe pulse time 20 ms.

preprint2016arXiv

Electronic and magnetic properties of FeSe$_{0.5}$Te$_{0.5}$ : A first-principles study

The atomic structures, electronic band structures and magnetic properties of monolayer FeSe and FeSe$_{0.5}$Te$_{0.5}$ of different configurations have been systematically investigated via first-principles calculations with the inclusion of spin-orbit coupling (SOC). Three different antiferromagnetic (AFM) orders, including checkerboard order, collinear order and pair-checkerboard order, as well as paramagnetic state have been explored. In monolayer FeSe, collinear AFM order is found to be the most stable order, in accordance with previous investigations. Substituting half Se atoms with Te atoms, the pair-checkerboard AFM order is the ground-state magnetic order in FeSe$_{0.5}$Te$_{0.5}$. Both AFM-ordered FeSe and FeSe$_{0.5}$Te$_{0.5}$ have Dirac-cone-like band structures. SOC has a great influence on the band structures at the Dirac cone. The direction of the magnetic moments (in-plane or out-of-plane) directly determines whether the Dirac cone could be opened by SOC, and the gap values also relate to the specific magnetic structure. Although SOC is stronger in FeSe$_{0.5}$Te$_{0.5}$, the SOC-induced band gaps are either only slightly enlarged or even much shrunk compared with those gaps in FeSe. Due to the symmetry breaking brought by Te-substitution, the band structures of FeSe$_{0.5}$Te$_{0.5}$ have a new feature of combined Rashba-Dresselhaus splitting. Our results have provided a comprehensive study on the magnetic property of FeSe$_{0.5}$Te$_{0.5}$, which may help to understand the relation between magnetism and the superconductivity in the high-Tc monolayer superconductor.

preprint2016arXiv

Evaluation of blackbody radiation shift with temperature associated fractional uncertainty at 10E-18 level for 40Ca+ ion optical clock

In this paper, blackbody radiation (BBR) temperature rise seen by the $^{40}$Ca$^+$ ion confined in a miniature Paul trap and its uncertainty have been evaluated via finite-element method (FEM) modelling. The FEM model was validated by comparing with thermal camera measurements, which were calibrated by PT1000 resistance thermometer, at several points on a dummy trap. The input modelling parameters were analyzed carefully in detail, and their contributions to the uncertainty of environment temperature were evaluated on the validated FEM model. The result shows that the temperature rise seen by $^{40}$Ca$^+$ ion is 1.72 K with an uncertainty of 0.46 K. It results in a contribution of 2.2 mHz to the systematic uncertainty of $^{40}$Ca$^+$ ion optical clock, corresponding to a fractional uncertainty 5.4$\times$10$^{-18}$. This is much smaller than the uncertainty caused by the BBR shift coefficient, which is evaluated to be 4.8 mHz and at 10$^{-17}$ level in fractional frequency units.

preprint2016arXiv

Extended First-Principles Molecular Dynamics Method From Cold Materials to Hot Dense Plasmas

An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically, and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of elec- tronic structures. This gives an edge to the extended method in the calculation of the lowering of ionization potential, X-ray absorption/emission spectra, opacity, and high-Z dense plasmas, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

preprint2016arXiv

Global regularities of two-dimensional density patch for inhomogeneous incompressible viscous flow with general density

Toward the open question proposed by P.-L. Lions in \cite{Lions96} concerning the propagation of regularities of density patch for viscous inhomogeneous flow, we first establish the global in time well-posedness of two-dimensional inhomogeneous incompressible Navier-Stokes system with initial density being of the form: $η_1{\bf 1}_{\Om_0}+η_2{\bf 1}_{\Om_0^c},$ for any pair of positive constants $(η_1,η_2),$ and for any bounded, simply connected $W^{k+2,p}(\R^2)$ domain $\Om_0.$ We then prove that the time evolved domain $\Om(t)$ also belongs to the class of $W^{k+2,p}$ for any $t>0.$ Thus in some sense, we have solved the aforementioned Lions' question %of density patch in \cite{Lions96} in the two-dimensional case. Compared with our previous paper \cite{LZ}, here we remove the smallness condition on the jump, $|η_1-η_2|,$ moreover, the techniques used in the present paper are completely different from those in \cite{LZ}.

preprint2016arXiv

Monochromatic loose path partitions in k-uniform hypergraphs

A conjecture of Gyárfás and Sárközy says that in every $2$-coloring of the edges of the complete $k$-uniform hypergraph $K_n^k$, there are two disjoint monochromatic loose paths of distinct colors such that they cover all but at most $k-2$ vertices. A weaker form of this conjecture with $2k-5$ uncovered vertices instead of $k-2$ is proved, thus the conjecture holds for $k=3$. The main result of this paper states that the conjecture is true for all $k\ge 3$.

preprint2016arXiv

On the Power-Law Distributions of X-ray Fluxes from Solar Flares Observed with GOES

Power-law frequency distributions of the peak flux of solar flare X-ray emission have been studied extensively and attributed to a system of self-organized criticality (SOC). In this paper, we first show that, so long as the shape of the normalized light curve is not correlated with the peak flux, the flux histogram of solar flares also follows a power-law distribution with the same spectral index as the power-law frequency distribution of the peak flux, which may partially explain why power-law distributions are ubiquitous in the Universe. We then show that the spectral indexes of the histograms of soft X-ray fluxes observed by GOES satellites in two different energy channels are different: the higher energy channel has a harder distribution than the lower energy channel, which challenges the universal power-law distribution predicted by SOC models and implies a very soft distribution of thermal energy content of plasmas probed by the GOES. The temperature ($T$) distribution, on the other hand, approaches a power-law distribution with an index of 2 for high values of $T$. Application of SOC models to statistical properties of solar flares needs to be revisited.

preprint2016arXiv

Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry

The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g., inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.

preprint2016arXiv

Queue-Aware Energy-Efficient Joint Remote Radio Head Activation and Beamforming in Cloud Radio Access Networks

In this paper, we study the stochastic optimization of cloud radio access networks (C-RANs) by joint remote radio head (RRH) activation and beamforming in the downlink. Unlike most previous works that only consider a static optimization framework with full traffic buffers, we formulate a dynamic optimization problem by explicitly considering the effects of random traffic arrivals and time-varying channel fading. The stochastic formulation can quantify the tradeoff between power consumption and queuing delay. Leveraging on the Lyapunov optimization technique, the stochastic optimization problem can be transformed into a per-slot penalized weighted sum rate maximization problem, which is shown to be non-deterministic polynomial-time hard. Based on the equivalence between the penalized weighted sum rate maximization problem and the penalized weighted minimum mean square error (WMMSE) problem, the group sparse beamforming optimization based WMMSE algorithm and the relaxed integer programming based WMMSE algorithm are proposed to efficiently obtain the joint RRH activation and beamforming policy. Both algorithms can converge to a stationary solution with low-complexity and can be implemented in a parallel manner, thus they are highly scalable to large-scale C-RANs. In addition, these two proposed algorithms provide a flexible and efficient means to adjust the power-delay tradeoff on demand.

preprint2015arXiv

Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system

We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3 (001) surface. These results form a theoretical base line for further detailed studies of low-temperature electronic properties and their multiway quantum engineering of FeSe thin films. We explain the Fermi surface topology observed in experiment and formulate the amount of doped electrons as a function of atomic K coverage. We show that the atomic K deposition efficiently dopes electrons to top layer FeSe. Both checkerboard and pair-checkerboard antiferromagnetic (AFM) FeSe layers show electron pockets at M point and no Fermi pocket at $Γ$ point with moderate atomic K coverage. The electron transfer from K adsorbate to FeSe film introduces a strong electric field, which leads to a double-Weyl cone structure at M point in the Brillouin zone of checkerboard-AFM FeSe. We demonstrate that with experimentally accessible heavy electron doping, an electron-like Fermi pocket will emerge at $Γ$ point, which should manifest itself in modulating the high-temperature superconductivity of FeSe thin films.

preprint2015arXiv

Consistence beats causality in recommender systems

The explosive growth of information challenges people's capability in finding out items fitting to their own interests. Recommender systems provide an efficient solution by automatically push possibly relevant items to users according to their past preferences. Recommendation algorithms usually embody the causality from what having been collected to what should be recommended. In this article, we argue that in many cases, a user's interests are stable, and thus the previous and future preferences are highly consistent. The temporal order of collections then does not necessarily imply a causality relationship. We further propose a consistence-based algorithm that outperforms the state-of-the-art recommendation algorithms in disparate real data sets, including \textit{Netflix}, \textit{MovieLens}, \textit{Amazon} and \textit{Rate Your Music}.

preprint2015arXiv

Distributed Opportunistic Scheduling for Energy Harvesting Based Wireless Networks: A Two-Stage Probing Approach

This paper considers a heterogeneous ad hoc network with multiple transmitter-receiver pairs, in which all transmitters are capable of harvesting renewable energy from the environment and compete for one shared channel by random access. In particular, we focus on two different scenarios: the constant energy harvesting (EH) rate model where the EH rate remains constant within the time of interest and the i.i.d. EH rate model where the EH rates are independent and identically distributed across different contention slots. To quantify the roles of both the energy state information (ESI) and the channel state information (CSI), a distributed opportunistic scheduling (DOS) framework with two-stage probing and save-then-transmit energy utilization is proposed. Then, the optimal throughput and the optimal scheduling strategy are obtained via one-dimension search, i.e., an iterative algorithm consisting of the following two steps in each iteration: First, assuming that the stored energy level at each transmitter is stationary with a given distribution, the expected throughput maximization problem is formulated as an optimal stopping problem, whose solution is proved to exist and then derived for both models; second, for a fixed stopping rule, the energy level at each transmitter is shown to be stationary and an efficient iterative algorithm is proposed to compute its steady-state distribution. Finally, we validate our analysis by numerical results and quantify the throughput gain compared with the best-effort delivery scheme.

preprint2015arXiv

First-Principles Calculation of Principal Hugoniot and K-Shell X-ray Absorption Spectra for Warm Dense KCl

Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics method. Evolution of electronic structures as well as the influence of the approximate description of ionization on pressure (caused by the underestimation of the energy gap between conduction bands and valence bands) in the first-principles method are illustrated by the calculation. Pressure ionization and thermal smearing are shown as the major factors to prevent the deviation of pressure from global accumulation along the Hugoniot. In addition, cancellation between electronic kinetic pressure and virial pressure further reduces the deviation. The calculation of X-ray absorption spectra shows that the band gap of KCl persists after the pressure ionization of the $3p$ electrons of Cl and K taking place at lower energy, which provides a detailed understanding to the evolution of electronic structures of warm dense matter.

preprint2015arXiv

Inhomogeneous incompressible viscous flows with slowly varying initial data

The purpose of this paper is to provide a large class of initial data which generates global smooth solution of the 3-D inhomogeneous incompressible Navier-Stokes system in the whole space~$\R^3$. This class of data is based on functions which vary slowly in one direction. The idea is that 2-D inhomogeneous Navier-Stokes system with large data is globally well-posedness and we construct the 3-D approximate solutions by the 2-D solutions with a parameter. One of the key point of this study is the investigation of the time decay properties of the solutions to the 2-D inhomogeneous Navier-Stokes system. We obtained the same optimal decay estimates as the solutions of 2-D homogeneous Navier-Stokes system.

preprint2015arXiv

Link between K-absorption edges and thermodynamic properties of warm-dense plasmas established by improved first-principles method

A precise calculation that translates shifts of X-ray K-absorption edges to variations of thermodynamic properties allows quantitative characterization of interior thermodynamic properties of warm dense plasmas by X-ray absorption techniques, which provides essential information for inertial confinement fusion and other astrophysical applications. We show that this interpretation can be achieved through an improved first-principles method. Our calculation shows that the shift of K-edges exhibits selective sensitivity to thermal parameters and thus would be a suitable temperature index to warm dense plasmas. We also show with a simple model that the shift of K-edges can be used to detect inhomogeneity inside warm dense plasmas when combined with other experimental tools.

preprint2015arXiv

On the critical one component regularity for 3-D Navier-Stokes system: general case

Let us consider an initial data $v_0$ for the homogeneous incompressible 3D Navier-Stokes equation with vorticity belonging to $L^{\frac 32}\cap L^2$. We prove that if the solution associated with $v_0$ blows up at a finite time $T^\star$, then for any $p$ in $]4,\infty[$, and any unit vector $e$ of $\R^3$, the $L^p$ norm in time with value in $\dot{H}^{\frac 12+\frac 2 p }$ of $(v|e)_{\R^3}$ blows up at $T^\star$

preprint2015arXiv

On the global regularity of 2-D density patch for inhomogeneous incompressible viscous flow

Toward P.-L. Lions' open question in \cite{Lions96} concerning the propagation of regularity for density patch, we establish the global existence of solutions to the 2-D inhomogeneous incompressible Navier-Stokes system with initial density given by $(1-η){\bf 1}_{\Om_0}+{\bf 1}_{\Om_0^c}$ for some small enough constant $η$ and some $W^{k+2,p}$ domain $\Om_0,$ and with initial vorticity belonging to $L^1\cap L^p$ and with appropriate tangential regularities. Furthermore, we prove that the regularity of the domain $\Om_0$ is preserved by time evolution.

preprint2015arXiv

On the global solution of 3-D MHD system with initial data near equilibrium

In this paper, we prove the global existence of smooth solutions to the three-dimensional incompressible magneto-hydrodynamical system with initial data close enough to the equilibrium state, $(e_3,0).$ Compared with the the previous works \cite{XLZMHD1, XZ15}, here we present a new Lagrangian formulation of the system, which is a damped wave equation and which is non-degenerate only in the direction of the initial magnetic field. Furthermore, we remove the admissible condition on the initial magnetic field, which was required in \cite{XLZMHD1, XZ15}. By using Frobenius Theorem and anisotropic Littlewood-Paley theory for the Lagrangian formulation of the system, we achieve the global $L^1$ in time Lipschwitz estimate of the velocity field, which allows us to conclude the global existence of solutions to this system. In the case when the initial magnetic field is a constant vector, the large time decay rate of the solution is also obtained.

preprint2014arXiv

A general group theoretical method to unfold band structures and its application

We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the supercell translation group via a direct product. Originating from the translation group symmetry, our method gives an uniform description of unfolding approaches based on various basis sets, and therefore, should be easy to implement in both tight-binding model and existing ab initio code packages using different basis sets. This makes the method applicable to a variety of problems involving the use of supercells, such as defects, disorder, and interfacial reconstructions. As a realistic example, we calculate electronic properties of an monolayer FeSe on SrTiO$_3$ in checkerboard and collinear antiferromagnetic spin configurations, illustrating the potential of our method.

preprint2014arXiv

Anisotropic Fabry-Pérot resonant states confined within nano-steps on the topological insulator surface

The peculiar nature of topological surface states, such as absence of backscattering, weak anti-localization, and quantum anomalous Hall effect, has been demonstrated mainly in bulk and film of topological insulator (TI), using surface sensitive probes and bulk transport probes. However, it is equally important and experimentally challenging to confine massless Dirac fermions with nano-steps on TI surfaces. This potential structure has similar ground with linearly-dispersed photons in Fabry-Pérot resonators, while reserving fundamental differences from well-studied Fabry-Pérot resonators and quantum corrals on noble metal surfaces. In this paper, we study the massless Dirac fermions confined within steps along the $x$ ($Γ\mathtt{-}$K) or $y$ ($Γ\mathtt{-}$M) direction on the TI surface, and the Fabry-Pérot-like resonances in the electronic local density of states (LDOS) between the steps are found. Due to the remarkable warping effect in the topological surface states, the LDOS confined in the step-well running along $Γ$-M direction exhibit anisotropic resonance patterns as compared to those in the step-well along $Γ$-K direction, which can be detected by scanning tunneling microscopy. The transmittance properties and spin orientation of Dirac fermion in both cases are also anisotropic in the presence of warping effect.

preprint2014arXiv

Critical behavior of the energy gap and its relation with the Berry phase close to the excited state quantum phase transition in the Lipkin model

In our previous work [Phys. Rev. A \textbf{85}, 044102 (2012)], we have studied the Berry phase of the ground state and exited states in the Lipkin model. In this paper, using Hellmann-Feynman theorem, we derive the relation between the energy gap and the Berry phase close to the excited state quantum phase transition (ESQPT) in the Lipkin model. We find that the energy gap is linearly dependent upon the Berry phase close to the ESQPT. As a result, the critical behavior of the energy gap is similar to that of the Berry phase. In addition, we also perform a semiclassical qualitative analysis about the critical behavior of the energy gap.

preprint2014arXiv

Decoherence of a quantum system coupled to an XY spin chain: Role of the initial state of the spin chain

We study the decoherence of a coupled quantum system consisting of a central spin and its correlated environment described by a general $XY$ spin-chain model. We make it clear that the evolution of the coherence factor sensitively depends on the initial states of the environment spin-chain. Specially, the dynamical evolution of the coherence factor of the central spin is numerically and analytically investigated in both weak and strong coupling cases for different initial states including thermal equilibrium state. In both weak and strong coupling regimes, the decay of the coherence factor can be approximated by a Gaussian and in the strong coupling regime the coherence factor oscillate rapidly under a Gaussian envelope. The width of the Gaussian decay (envelope) has been studied in details and we explained the origin of the so-called universal regime.

preprint2014arXiv

Direct observation of quantum confinement of massless Dirac fermions in a topological insulator

Since the discovery of topological insulators (TIs)1,2, the peculiar nature of their chiral surface states has been experimentally demonstrated both in bulk and in film materials with open boundaries3,4. Closed boundary on a TI surface may intrigue more interesting phenomena such as quantum confinement of massless Dirac fermions (DFs), which is analogous to the quantum corral (QC) for massive free electrons on a metal surface5-10. To date, it keeps a highly stringent challenge to realize a true Dirac QC due to the unusual transmitting power of a massless fermion. Through heteroepitaxially growing a Bi bilayer on the Bi2Te3 surface with appropriate coverage, here we demonstrate the realization of a true Dirac QC. Specifically, spectacular maps of quantum interference in equilateral triangle-shaped QCs surrounded by Bi bilayers are directly visualized by using a low-temperature scanning tunneling microscope. The present success is ascribed to a perfect orientation matching between the QC boundary and the stationary-phase scattering of massless DFs. In addition, the quasiparticle lifetime of the confined DFs is also systematically measured and analyzed.

preprint2014arXiv

Electrical and optical properties of fluid iron from compressed to expanded regime

Using quantum molecular dynamics simulations, we show that the electrical and optical properties of fluid iron change drastically from compressed to expanded regime. The simulation results reproduce the main trends of the electrical resistivity along isochores and are found to be in good agreement with experimental data. The transition of expanded fluid iron into a nonmetallic state takes place close to the density at which the constant volume derivative of the electrical resistivity on internal energy becomes negative. The study of the optical conductivity, absorption coefficient, and Rosseland mean opacity shows that, quantum molecular dynamics combined with the Kubo-Greenwood formulation provides a powerful tool to calculate and benchmark the electrical and optical properties of iron from expanded fluid to warm dense region.

preprint2014arXiv

Ferromagnetism in a two-component Bose-Hubbard model with a synthetic spin-orbit coupling

We study the effect of the synthetic spin-orbit coupling in a two-component Bose-Hubbard model in one dimension by employing the density-matrix renormalization group method. A ferromagnetic long-range order emerges in both Mott insulator and superfluid phases resulting from the spontaneous breaking of the $Z_2$ symmetry, when the spin-orbit coupling term becomes comparable to the hopping kinetic energy and the inter-component interaction is smaller than the intra-one as well. This novel effect is expected to be detectable with the present realization of the synthetic spin-orbit coupling in experiments.

preprint2014arXiv

Global smooth axisymmetric solutions of 3-D Inhomogenenous incompressible Navier-Stokes system

In this paper, we investigate the global regularity to 3-D inhomogeneous incompressible Navier-Stokes system with axisymmetric initial data which does not have swirl component for the initial velocity. We first prove that the $L^\infty$ norm to the quotient of the inhomogeneity by $r,$ namely $a/r\eqdefa\bigl(1/\r-1\bigr)\bigl/r,$ controls the regularity of the solutions. Then we prove the global regularity of such solutions provided that the $L^\infty$ norm of $a_0/r$ is sufficiently small. Finally, with additional assumption that the initial velocity belongs to $L^p$ for some $p\in [1,2),$ we prove that the velocity field decays to zero with exactly the same rate as the classical Navier-Stokes system.

preprint2014arXiv

Global well-posedness of 3-D inhomogeneous Navier-Stokes equations with ill-prepared initial data

In this paper, we investigate the global well-posedness of 3-D incompressible inhomogeneous Navier-Stokes equations with ill-prepared large initial data which are slowly varying in one space variable, that is, initial data of the form $\bigl(1+\e^{\be}a_0(x_{\rm h},\e x_3),(\ve^{1-\al} v^{\rm h}_0, \ve^{-\al}v_0^3)(x_{\rm h},\e x_3)\bigr)$ for any $\al\in ]0,1/3[,$ $\be>2\al,$ and $\ve$ being sufficiently small. We remark that initial data of this type do not satisfy the smallness conditions in \cite{c-p-z,HPZ3} no matter how small $\e$ is. In particular, this result greatly improves the global well-posedness result in \cite{PZZ3} with the so-called well-prepared initial data.

preprint2014arXiv

Long time well-posdness of Prandtl system with small and analytic initial data

In this paper, we investigate the long time existence and uniqueness of small solution to $d,$ for $d=2,3,$ dimensional Prandtl system with small initial data which is analytic in the horizontal variables. In particular, we prove that $d$ dimensional Prandtl system has a unique solution with the life-span of which is greater than $\e^{-\f43}$ if both the initial data and the value on the boundary of the tangential velocity of the outflow are of size $\e.$ We mention that the tool developed in \cite{Ch04, CGP} to make the analytical type estimates and the special structure of the nonlinear terms to this system play an essential role in the proof of this result.

preprint2014arXiv

Quantum Unfolding: A program for unfolding electronic energy bands of materials

We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions from Wannier90. Due to the wide application of Wannier90 package and the possibility of focusing only on the most important energy bands, the present code works very conveniently.

preprint2014arXiv

Remarks on the global solutions of 3-D Navier-Stokes system with one slow variable

By applying Wiegner' method in \cite{Wiegner}, we first prove the large time decay estimate for the global solutions of a 2.5 dimensional Navier-Stokes system, which is a sort of singular perturbed 2-D Navier-Stokes system in three space dimension. As an application of this decay estimate, we give a simplified proof for the global wellposedness result in \cite{cg3} for 3-D Navier-Stokes system with one slow variable. Let us also mention that compared with the assumptions for the initial data in \cite{cg3}, here the assumptions in Theorem \ref{slowvarsimplifie} are weaker.

preprint2014arXiv

Statistical problem of ideal gas in general 2-dimensional regions

In this paper, based on the conformal mapping method and the perturbation theory, we develop a method to solve the statistical problem within general 2-dimensional regions. We consider some examples and the numerical results and fitting results are given. We also give the thermodynamic quantities of the general 2-dimensional regions, and compare the thermodynamic quantities of the different regions.

preprint2014arXiv

The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: An ab initio molecular dynamics study based on vdW-DFT+U

Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced PuO$_{2}$(111), and the stoichiometric $α$-Pu$_{2}$O$_{3}$(111) surfaces. The hydrogen molecular physisorption states, which can not be captured by pure DFT+\textit{U} method, are obtained by employing the vdW-DFT+\textit{U} scheme. We show that except for the weak physisorption, PuO$_{2}$(111) surfaces are so difficult of access that almost all of the H$_{2}$ molecules will bounce back to the vacuum when their initial kinetic energies are not sufficient. Although the dissociative adsorption of H$_{2}$ on PuO$_{2}$(111) surfaces is found to be very exothermic, the collision-induced dissociation barriers of H$_{2}$ are calculated to be as high as $3.2$ eV and $2.0$ eV for stoichiometric and reduced PuO$_{2}$ surfaces, respectively. Unlike PuO$_{2}$, our AIMD study directly reveals that the hydrogen molecules can penetrate into $α$-Pu$_{2}$O$_{3}$(111) surface and diffuse easily due to the $25$\ native O vacancies located along the $\langle $111$\rangle $ diagonals of $α$-Pu$_{2}$O$_{3}$ matrix. By examining the temperature effect and the internal vibrational excitations of H$_{2}$, we provide a detailed insight into the interaction dynamics of H$_{2}$ in $α$-Pu$_{2}$O$_{3}$. The optimum pathways for hydrogen penetration and diffusion, the corresponding energy barriers ($1.0$ eV and $0.53$ eV, respectively) and rate constants are systematically calculated. Overall, our study fairly reveals the different interaction mechanisms between H$_{2}$ and Pu-oxide surfaces, which have strong implications to the interpretation of experimental observations.

preprint2014arXiv

The evolution of magnetic structure driven by a synthetic spin-orbit coupling in two-component Bose-Hubbard model

We study the evolution of magnetic structure driven by a synthetic spin-orbit coupling in a one-dimensional two-component Bose-Hubbard model. In addition to the Mott insulator-superfluid transition, we found in Mott insulator phases a transition from a gapped ferromagnetic phase to a gapless chiral phase by increasing the strength of spin-orbit coupling. Further increasing the spin-orbit coupling drives a transition from the gapless chiral phase to a gapped antiferromagnetic phase. These magnetic structures persist in superfluid phases. In particular, in the chiral Mott insulator and chiral superfluid phases, incommensurability is observed in characteristic correlation functions. These unconventional Mott insulator phase and superfluid phase demonstrate the novel effects arising from the competition between the kinetic energy and the spin-orbit coupling.

preprint2013arXiv

Antifferomagnetic FeSe monolayer on SiTiO$_{3}$: The charge doping and electric field effects

We present theoretically the electronic structure of antiferromagnetic (AFM) FeSe monolayer on TiO$_{2}$ terminated SrTiO$_{3}$(001) surface. It is revealed that the striking disappearance of the Fermi surface around the Brillouin zone (BZ) center can be well explained by the antiferromatnetic (AFM) phase. We show that the system has a considerable charge transfer from SrTiO$_{3}$(001) substrate to FeSe monolayer, and so has a self-constructed electric field. The FeSe monolayer band structure near the BZ center is sensitive to charge doping, and the spin-resolved energy bands at BZ corner are distorted to be flattened by the perpendicular electric field. We propose a tight-binding model Hamiltonian to take these key factors into account. We also show that this composite structure is an ideal electron-hole bilayer system, with electrons and holes respectively formed in FeSe monolayer and TiO$_{2}$ surface layer.

preprint2013arXiv

Building the Chessboard-like Supramolecular Structure on Au (111) Surfaces

We investigate an anthracene derivative, 3(5)-(9-anthryl) pyrazole (ANP), self-assembled on the Au (111) surface by means of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. A chessboard-like network structure composed of ANP molecules is found, covering the whole Au (111) substrate. Our STM results and DFT calculations reveal that the formation of chessboard-like networks originates from a basic unit cell, a tetramer structure, which is formed by four ANP molecules connected through C-H-N hydrogen-bonds. The hydrogen bonds inside each tetramer and the molecular adsorption interaction are fundamentally important in providing a driving force for formation of the supramolecular networks.

preprint2013arXiv

Equation of states and transport properties of warm dense beryllium: A quantum molecular dynamics study

We have calculated the equation of states, the viscosity and self-diffusion coefficients, and electronic transport coefficients of beryllium in the warm dense regime for densities from 4.0 to 6.0 g/cm$^{3}$ and temperatures from 1.0 to 10.0 eV by using quantum molecular dynamics simulations. The principal Hugoniot is accordant with underground nuclear explosive and high power laser experimental results up to $\sim$ 20 Mbar. The calculated viscosity and self-diffusion coefficients are compared with the one-component plasma model, using effective charges given by the average-atom model. The Stokes-Einstein relationship, which presents the relationship between the viscosity and self-diffusion coefficients, is found to hold fairly well in the strong coupling regime. The Lorenz number, which is the ratio between thermal and electrical conductivities, is computed via Kubo-Greenwood formula and compared to the well-known Wiedemann-Franz law in the warm dense region.

preprint2013arXiv

First-principles study of temperature-dependent diffusion coefficients for helium in $α$-Ti

The temperature-dependent diffusion coefficients of interstitial helium atom in $α$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion coefficients are obtained from first-principles total energy and phonon calculations including the full coupling between the vibrational modes of the diffusing atom and the host lattice. The climbing image nudged elastic band (CINEB) method is used to search for the minimum energy pathways and associated saddle point structures. It is demonstrated that the diffusion coefficients within the \emph{xy} plane ($D_{xy}$) is always higher than that along the \emph{z} axis ($D_{z}$), showing remarkable anisotropy. Also, it is found that the formation of helium dimer centered at the octahedral site reduces the total energy and confines the diffusion of helium atoms.

preprint2013arXiv

First-principles study of temperature-dependent diffusion coefficients: Hydrogen, deuterium, and tritium in $α$-Ti

We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in $α$-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion coefficients are obtained from first-principles total energy and phonon calculations including the full coupling between the vibrational modes of the diffusing atom with the host lattice. The dual occupancy case of impurity atom in the hcp matrix are considered, and four diffusion paths are combined to obtain the final diffusion coefficients. The calculated diffusion parameters show good agreement with experiments. Our numerical results indicate that the diffusions of deuterium and tritium atoms are slower than that of the hydrogen atom at temperatures above 425 K and 390 K, respectively.

preprint2013arXiv

Fractional quantum Hall effect of topological surface states under a strong tilted magnetic field

The fractional quantum Hall effect (FQHE) of topological surface-state particles under a tilted strong magnetic field is theoretically studied by using the exact diagonalization method. The Haldane's pseudopotentials for the Coulomb interaction are analytically obtained. The results show that by increasing the in-plane component of the tilted magnetic field, the FQHE state at $n$=0 Landau level (LL) becomes more stable, while the stabilities of $n$=$\pm1$ LLs become weaker. Moreover, we find that the excitation gaps of the $ν=1/3$ FQHE states increase as the tilt angle is increased.

preprint2013arXiv

Global large solutions to 3-D inhomogeneous Navier-Stokes system with one slow variable

In this paper, we are concerned with the global wellposedness of 3-D inhomogeneous incompressible Navier-Stokes equations \eqref{1.3} in the critical Besov spaces with the norm of which are invariant by the scaling of the equations and under a nonlinear smallness condition on the isentropic critical Besov norm to the fluctuation of the initial density and the critical anisotropic Besov norm of the horizontal components of the initial velocity which have to be exponentially small compared with the critical anisotropic Besov norm to the third component of the initial velocity. The novelty of this results is that the isentropic space structure to the homogeneity of the initial density function is consistent with the propagation of anisotropic regularity for the velocity field. In the second part, we apply the same idea to prove the global wellposedness of \eqref{1.3} with some large data which are slowly varying in one direction.

preprint2013arXiv

Global small solutions to 2-D incompressible MHD system

In this paper, we consider the global wellposedness of 2-D incompressible magneto-hydrodynamical system with small and smooth initial data. It is a coupled system between the Navier-Stokes equations and a free transport equation with an universal nonlinear coupling structure. The main difficulty of the proof lies in exploring the dissipative mechanism of the system due to the fact that there is a free transport equation in the system. To achieve this and to avoid the difficulty of propagating anisotropic regularity for the free transport equation, we first reformulate our system \eqref{1.1} in the Lagrangian coordinates \eqref{a14}. Then we employ anisotropic Littlewood-Paley analysis to establish the key {\it a priori} $L^1(\R^+; Lip(\R^2))$ estimate to the Lagrangian velocity field $Y_t$. With this estimate, we prove the global wellposedness of \eqref{a14} with smooth and small initial data by using the energy method. We emphasize that the algebraic structure of \eqref{a14} is crucial for the proofs to work. The global wellposedness of the original system \eqref{1.1} then follows by a suitable change of variables.

preprint2013arXiv

Global small solutions to three-dimensional incompressible MHD system

In this paper, we consider the global wellposedness of 3-D incompressible magneto-hydrodynamical system with small and smooth initial data. The main difficulty of the proof lies in establishing the global in time $L^1$ estimate for the velocity field due to the strong degeneracy and anisotropic spectral properties of the linearized system. To achieve this and to avoid the difficulty of propagating anisotropic regularity for the transport equation, we first write our system \eqref{B1} in the Lagrangian formulation \eqref{B11}. Then we employ anisotropic Littlewood-Paley analysis to establish the key $L^1$ in time estimates to the velocity and the gradient of the pressure in the Lagrangian coordinate. With those estimates, we prove the global wellposedness of \eqref{B11} with smooth and small initial data by using the energy method. Toward this, we will have to use the algebraic structure of \eqref{B11} in a rather crucial way. The global wellposedness of the original system \eqref{B1} then follows by a suitable change of variables together with a continuous argument. We should point out that compared with the linearized systems of 2-D MHD equations in \cite{XLZMHD1} and that of the 3-D modified MHD equations in \cite{LZ}, our linearized system \eqref{B19} here is much more degenerate, moreover, the formulation of the initial data for \eqref{B11} is more subtle than that in \cite{XLZMHD1}.

preprint2013arXiv

Global unique solvability of inhomogeneous Navier-Stokes equations with bounded density

In this paper, we prove the global existence and uniqueness of solution to d-dimensional (for $d=2,3$) incompressible inhomogeneous Navier-Stokes equations with initial density being bounded from above and below by some positive constants, and with initial velocity $u_0\in H^s(\R^2)$ for $s>0$ in 2-D, or $u_0\in H^1(\R^3)$ satisfying $|u_0|_{L^2}|\na u_0|_{L^2}$ being sufficiently small in 3-D. This in particular improves the most recent well-posedness result in [10], which requires the initial velocity $u_0\in H^2(\R^d)$ for the local well-posedness result, and a smallness condition on the fluctuation of the initial density for the global well-posedness result.

preprint2013arXiv

Inhomogeneous Navier-Stokes equations in the half-space, with only bounded density

In this paper, we establish the global existence of small solutions to the inhomogeneous Navier-Stokes system in the half-space. The initial density only has to be bounded and close enough to a positive constant, and the initial velocity belongs to some critical Besov space. With a little bit more regularity for the initial velocity, those solutions are proved to be unique. In the last section of the paper, our results are partially extended to the bounded domain case.

preprint2013arXiv

On the critical one component regularity for 3-D Navier-Stokes system

Given an initial data $v_0$ with vorticity $\Om_0=\na\times v_0$ in $L^{\frac 3 2},$ (which implies that $v_0$ belongs to the Sobolev space $H^{\frac12}$), we prove that the solution $v$ given by the classical Fujita-Kato theorem blows up in a finite time $T^\star$ only if, for any $p$ in $ ]4,6[$ and any unit vector $e$ in $\R^3,$ there holds $ \int_0^{T^\star}\|v(t)\cdot e\|_{\dH^{\f12+\f2p}}^p\,dt=\infty.$ We remark that all these quantities are scaling invariant under the scaling transformation of Navier-Stokes system.

preprint2013arXiv

On the global well-posedness of 2-D density-dependent Navier-Stokes system with variable viscosity

Given solenoidal vector $u_0\in H^{-2\d}\cap H^1(\R^2),$ $\r_0-1\in L^2(\R^2),$ and $\r_0 \in L^\infty\cap\dot{W}^{1,r}(\R^2)$ with a positive lower bound for $\d\in (0,\f12)$ and $2<r<\f{2}{1-2\d},$ we prove that 2-D incompressible inhomogeneous Navier-Stokes system \eqref{1.1} has a unique global solution provided that the viscous coefficient $μ(\r_0)$ is close enough to 1 in the $L^\infty$ norm compared to the size of $\d$ and the norms of the initial data. With smoother initial data, we can prove the propagation of regularities for such solutions. Furthermore, for $1<p<4,$ if $(\r_0-1,u_0)$ belongs to the critical Besov spaces $\dB^{\f2p}_{p,1}(\R^2)\times \bigl(\dB^{-1+\f2p}_{p,1}\cap L^2(\R^2)\bigr)$ and the $\dB^{\f2p}_{p,1}(\R^2)$ norm of $\r_0-1$ is sufficiently small compared to the exponential of $\|u_0\|_{L^2}^2+\|u_0\|_{\dB^{-1+\f2p}_{p,1}},$ we prove the global well-posedness of \eqref{1.1} in the scaling invariant spaces. Finally for initial data in the almost critical Besov spaces, we prove the global well-posedness of \eqref{1.1} under the assumption that the $L^\infty$ norm of $\r_0-1$ is sufficiently small.

preprint2013arXiv

On the origin and universality of dislocation creation and void nucleation in FCC ductile metals

We clarify via molecular dynamic simulations and theoretical analysis the origin of dislocation creation and void nucleation during uniaxial tensile process in face-centered-cubic (FCC) ductile metals. We show that the dislocations are created through three distinguished stages: (i) Flattened octahedral structures (FOSs) are randomly activated by thermal fluctuations; (ii) The double-layer defect clusters are formed by self-organized stacking of FOSs on the close-packed plane; (iii) The stacking faults surrounded by the Shockley partial dislocations are created from the double-layer defect cluster due to the relative slip of internal atoms. Whereas, the void nucleation is shown to follow a two-stages description: (i) The vacancy strings are first formed by intersection of different stacking faults; (ii) Then the vacancy strings transform into the voids by emitting dislocations. We demonstrate that our findings on the origin of dislocation creation and void nucleation is universal for a variety of FCC ductile metals with low stacking fault energy.

preprint2013arXiv

Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide

We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the experimental value of 42 GPa, is obtained from theory at 0 K. Pressure-induced enhancements of elastic constants, elastic moduli, elastic wave velosities, and Debye temperature of the fluorite phase are observed. Phonon spectrums of both the ground state fluorite structure and high pressure cotunnite structure calculated by the supercell approach show that the cotunnite structure is dynamically unstable under ambient pressure. Based on the imaginary mode along the $Γ$$-$$X$ direction and soft phonon mode along the $Γ$$-$$Z$ direction, a transition path from cotunnite to fluorite has been identified. We calculate the lattice vibrational energy in the quasiharmonic approximation using both first-principles phonon density of state and the Debye model. Calculated temperature dependence of lattice parameter, entropy, and specific heat agree well with experimental observations in the low temperature domain. The difference of Gibbs free energy between the two phases of UO$_{2}$ has predicted a boundary in the pressure-temperature phase diagram. The solid-liquid boundary is approximated by an empirical equation using our calculated elastic constants.

preprint2013arXiv

Quantum molecular dynamics simulations of the thermophysical properties of shocked liquid ammonia for pressures up to 1.3 TPa

We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state, which agrees well with available experimental measurements up to 64 GPa. Our systematic study of the structural properties demonstrates that liquid ammonia undergoes a gradual phase transition along the Hugoniot. At about 4800 K, the system transforms into a metallic, complex mixture state consisting of $\textnormal{N}\textnormal{H}_{3}$, $\textnormal{N}_{2}$, $\textnormal{H}_{2}$, N, and H. Furthermore, we discuss the implications for the interiors of Uranus and Neptune.

preprint2013arXiv

The effect of the warping term on the fractional quantum Hall states in topological insulators

The warping effect on the fractional quantum Hall (FQH) states in topological insulators is studied theoretically. Based on the perturbed wavefunctions, which include contributions from the warping term, analytical expressions for Haldane's pseudopotentials are obtained. We show that the warping term does not break the symmetry of the pseudopotentials for $n$=$\pm1$ Landau levels (LLs). With increasing the warping strength of the Fermi surface, our results indicate that the stability of the FQH states for LL $n=0$ (LLs $n$=$\pm1$) becomes stronger (weaker), and the excitation gap at $ν=1/3$ FQH state for LL $n$=0 also increases while the gaps for LLs $n$=$\pm1$ are unchanged.

preprint2013arXiv

Thermophysical properties of hydrogen-helium mixtures: Re-examination of the mixing rules via quantum molecular dynamics simulations

Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures from 4000 to 20000 K via quantum molecular dynamics simulations. We focus on the dynamical properties such as the equation of states, diffusion coefficients, and viscosity. Mixing rules (density matching, pressure matching, and binary ionic mixing rules) have been validated by checking composite properties of pure species against that of the fully interacting mixture derived from QMD simulations. These mixing rules reproduce pressures within 10% accuracy, while it is 75% and 50% for the diffusion and viscosity, respectively. Binary ionic mixing rule moves the results into better agreement. Predictions from one component plasma model are also provided and discussed.

preprint2013arXiv

Wide range equation of state for fluid hydrogen within density functional theory

Wide range equation of state (EOS) for liquid hydrogen is ultimately built by combining two kinds of density functional theory (DFT) molecular dynamics simulations, namely, first-principles molecular dynamics simulations and orbital-free molecular dynamics simulations. Specially, the present introduction of short cutoff radius pseudopotentials enables the hydrogen EOS to be available in the range $9.82\times10^{-4}$ to $1.347\times10^{3}$ g/cm$^{3}$ and up to $5\times10^{7}$ K. By comprehensively comparing with various attainable experimental and theoretical data, we derive the conclusion that our DFT-EOS can be readily and reliably conducted to hydrodynamic simulations of the inertial confinement fusion.

preprint2012arXiv

Adsorption and dissociation of H$_{2}$O monomer on ceria(111): Density functional theory calculations

The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U} calculations and \textit{ab initio} molecular dynamics simulations. We identify the most stable adsorption configurations on these two kinds of surfaces, which form two hydrogen bonds between the water molecule and the oxide surface. The electronic structures indicate that the hybridization of the molecular orbitals of water and surface-layer O-2\emph{p} states dominates the interactions between adsorbate and substrate. The barrier of 0.51 eV for water diffusion on the stoichiometric surface implies the inertia of water unless up to a high temperature of 600 K, which is confirmed by the molecular dynamics simulations. For the reduced surface, we find that the oxygen vacancy obviously enhances the interaction. Moreover, it is facilitated for water to dissociate into H and OH species with a hydroxyl surface formed, instead of oxidizing the reduced surface with the production of hydrogen gas. In addition, the molecular dynamics simulations at low temperature 100 K confirm the dissociation process.

preprint2012arXiv

An intermediate distribution between Gaussian and Cauchy distributions

In this paper, we construct an intermediate distribution linking the Gaussian and the Cauchy distribution. We provide the probability density function and the corresponding characteristic function of the intermediate distribution. Because many kinds of distributions have no moment, we introduce weighted moments. Specifically, we consider weighted moments under two types of weighted functions: the cut-off function and the exponential function. Through these two types of weighted functions, we can obtain weighted moments for almost all distributions. We consider an application of the probability density function of the intermediate distribution on the spectral line broadening in laser theory. Moreover, we utilize the intermediate distribution to the problem of the stock market return in quantitative finance.

preprint2012arXiv

Elasticity behavior, phonon spectra, and the pressure-temperature phase diagram of HfTi alloy: A density-functional theory study

The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $α$, $ω$, and $β$ equiatomic HfTi alloy are investigated using first-principles density-functional theory (DFT). The simulated pressure-induced phase transition of the alloy follows the sequence of $α\mathtt{\rightarrow}ω\mathtt{\rightarrow}β$, in agreement with the experimental results of Hf and Ti metals. Our calculated elastic constants show that the $α$ and $ω$ phases are mechanically stable at ambient pressure, while the $β$ phase is unstable, where a critical pressure of 18.5 GPa is predicted for its mechanical stability. All the elastic constants, bulk modulus, and shear modulus increase upon compression for the three phases of HfTi. The ductility of the alloy is shown to be well improved with respect to pure Hf and Ti metals. The Mulliken charge population analysis illustrates that the increase of the d-band occupancy will stabilize the $β$ phase under pressure. The phonon spectra and phonon density of states are studied using the supercell approach for the three phases, and the stable nature of $α$ and $ω$ phases at ambient pressure are observed, while the $β$ phase is only stable along the [110] direction. With the Gibbs free energy calculated from DFT-parametrized Debye model as a function of temperature and pressure, the phase transformation boundaries of the $α$, $ω$, and $β$ phases of HfTi are identified.

preprint2012arXiv

Electron correlation and spin-orbit coupling effects in US3 and USe3

A systematic density functional theory (DFT)+U study is conducted to investigate the electron correlation and spin-orbit coupling (SOC) effects in US3 and USe3. Our calculations reveal that inclusion of the U term is essential to get energy band gaps for them, indicating the strong correlation effects for uranium 5f electrons. Taking consideration of the SOC effect results in small reduction on the electronic band gaps of US3 and USe3, but largely changes the energy band shapes around the Fermi energy. As a result, US3 has a direct band gap while USe3 has an indirect one. Our calculations predict that both US3 and USe3 are antiferromagnetic insulators, in agreement with corresponding experimental results. Based on our DFT+U calculations, we systematically present the ground-state electronic, mechanical, and Raman properties for US3 and USe3.

preprint2012arXiv

Electronic, mechanical, and thermodynamic properties of americium dioxide

By performing density functional theory (DFT) +$U$ calculations, we systematically study the electronic, mechanical, tensile, and thermodynamic properties of AmO$_{2}$. The experimentally observed antiferromagnetic insulating feature [J. Chem. Phys. 63, 3174 (1975)] is successfully reproduced. It is found that the chemical bonding character in AmO$_{2}$ is similar to that in PuO$_{2}$, with smaller charge transfer and stronger covalent interactions between americium and oxygen atoms. The valence band maximum and conduction band minimum are contributed by 2$p-5f$ hybridized and 5$f$ electronic states respectively. The elastic constants and various moduli are calculated, which show that AmO$_{2}$ is less stable against shear forces than PuO$_{2}$. The stress-strain relationship of AmO$_{2}$ is examined along the three low-index directions by employing the first-principles computational tensile test method. It is found that similar to PuO$_{2}$, the [100] and [111] directions are the strongest and weakest tensile directions, respectively, but the theoretical tensile strengths of AmO$_{2}$ are smaller than those of PuO$_{2}$. The phonon dispersion curves of AmO$_{2}$ are calculated and the heat capacities as well as lattice expansion curve are subsequently determined. The lattice thermal conductance of AmO$_{2}$ is further evaluated and compared with attainable experiments. Our present work integrally reveals various physical properties of AmO$_{2}$ and can be referenced for technological applications of AmO$_{2}$ based materials.

preprint2012arXiv

Excitonic condensation for the surface states of topological insulator bilayers

We propose a generic topological insulator bilayer (TIB) system to study the excitonic condensation with self-consistent mean-field (SCMF) theory. We show that the TIB system presents the crossover behavior from the Bardeen-Cooper-Schrieffer (BCS) limit to Bose-Einstein condensation (BEC) limit. Moreover, by comparison with traditional semiconductor systems, we find that for the present system the superfluid property in the BEC phase is more sensitive to electron-hole density imbalance and the BCS phase is more robust. Applying this TIB model into Bi$_{2}$Se$_{3}$-family material, we find that the BEC phase is most probable to be observed in experiment. We also calculate the critical temperature for Bi$_{2}$Se$_{3}$-family TIB system, which is $\mathtt{\sim}100$ K. More interestingly, we can expect this relative high-temperature excitonic condensation since our calculated SCMF critical temperature is approximately equal to the Kosterlitz-Thouless transition temperature.

preprint2012arXiv

First-principles study of native point defects in topological insulator Bi$_2$Se$_3$

The \emph{p}-type Bi$_{2}$Se$_{3}$ is much desirable as a promising thermoelectric material and topological insulator, while the naturally grown Bi$_{2}$Se$_{3}$ is always \emph{n}-type doped by native point defects. Here we use first-principles calculations to identify the origin of the \emph{n}-type tendency in bulk Bi$_{2}$Se$_{3}$: The Se vacancies (V$_\text{Se1}$ and V$_\text{Se2}$) and Se$_{\text{Bi}}$ antisite dominate the donorlike doping with low formation energy, while the predisposed Bi$_{\text{Se1}}$ defect results in the pair of V$_\text{Se1}$ and Bi interstitial, which is also a donor rather than an acceptor. Moreover, for Bi$_{2}$Se$_{3}$(111) surface, we find that the band structures modulated by the defects explicitly account for the existing experimental observations of \emph{n}-type preference.

preprint2012arXiv

First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order of stability for low-index PuO2 surfaces, namely, O-terminated (111) > (110) > defective (001) > polar (001). The effect of thickness is shown to modestly modulate the surface stability and chemical activity of the (110) surface. The high work function of 6.19 eV indicates the chemical inertia of the most stable (111) surface, and the surface O-vacancy with concentration C_V=25% can efficiently lower the work function to 4.35 eV, which is a crucial indicator of the difference in the surface chemical activities between PuO2 and α-Pu2O3. For the polar (001) surface, 50% on-surface O-vacancy can effectively quench the dipole moment and stabilize the surface structure, where the residual surface oxygen atoms are arranged in a zigzag manner along the <100> direction. We also investigate the relative stability of PuO2 surfaces in an oxygen environment. Under oxygen-rich conditions, the stoichiometric O-terminated (111) is found to be the most stable surface. Whereas under O-reducing conditions, the on-surface O-vacancy of C_V = 1/9 is stable, and for high reducing conditions, the (111) surface with nearly one monolayer subsurface oxygen removed (C_V = 8/9) becomes most stable.

preprint2012arXiv

Fractional quantum Hall effect in topological insulators: The role of Zeeman effect

We study the role of Zeeman effect in fractional quantum Hall effect (FQHE) on the surface of topological insulators (TIs). We show that the effective pseudopotentials of the Coulomb interaction are reformed due to Zeeman effect, which are quite different from those in graphene. By exactly diagonalizing the many-body Hamiltonian in the sphere geometry, we find that the ground state energies and the excitation gaps at $ν$=1/3 FQHE between the $n$=$\pm1$ Landau levels (LLs) render asymmetry, and the FQHE state at the $n$=1 LL is more robust than that at $n$=-1 LL since the excitation gap at $n$=1 LL is larger than that at $n$=-1 LL.

preprint2012arXiv

Global solutions to 2-d inhomogeneous navier-stokes system with general velocity

In this paper, we are concerned with the global wellposedness of 2-D density-dependent incompressible Navier-Stokes equations with variable viscosity, in a critical functional frame- work which is invariant by the scaling of the equations and under a non-linear smallness condition on fluctuation of the initial density which has to be doubly exponential small compared with the size of the initial velocity. In the second part of the paper, we apply our methods combined with the techniques of R. Danchin and P. B. Mucha to prove the global existence of solutions to inhomogeneous Navier-Stokes system with piecewise constant initial density which has small jump at the interface and is away from vacuum. In particular, this latter result removes the smallness condition for the initial velocity in a corresponding theorem of R. Danchin and P. B. Mucha.

preprint2012arXiv

Global wellposedness to incompressible inhomogeneous fluid system with bounded density and non-Lipschitz velocity

In this paper, we first prove the global existence of weak solutions to the d-dimensional incompressible inhomogeneous Navier-Stokes equations with initial data in critical Besov spaces, which satisfies a non-linear smallness condition. The regularity of the initial velocity is critical to the scaling of this system and is general enough to generate non-Lipschitz velocity field. Furthermore, with additional regularity assumption on the initial velocity or on the initial density, we can also prove the uniqueness of such solution. We should mention that the classical maximal regularity theorem for the heat kernel plays an essential role in this context.

preprint2012arXiv

Magnetoexcitons and optical absorption of bilayer-structured topological insulators

Optical absorption properties of magnetoexcitons in topological insulator bilayers under a strong magnetic field are theoretically studied. A general analytical formula of optical absorption selection rule is obtained in the noninteracting as well as Coulomb intra-Landau-level interacting cases, which remarkably helps to interpret the resonant peaks in absorption spectroscopy and the corresponding formation of Dirac-type magnetoexcitons. We also discuss the optical absorption spectroscopy of magnetoexcitons in the presence of inter-Landau-level Coulomb interaction, which becomes more complex. Our results could be detected in the magneto-optical experiments.

preprint2012arXiv

Phonon dispersion curves and thermodynamic properties of α-Pu2O3

A recent inelastic x-ray scattering study [Manley et al., Phys. Rev. B 85, 132301 (2012)] reveals that the phonon dispersion curves of PuO2 is considerably consistent with our previous density functional +$U$ results [Zhang et al., Phys. Rev. B 82, 144110 (2010)]. Here in the present work, using the same computational methods, we further obtain the phonon dispersion curves for α-Pu2O3. We find that the Pu-O bonding is weaker in α-Pu2O3 than in fluorite PuO2, and subsequently a frequency gap appears between the vibrations of oxygen and plutonium atoms. Based on the phonon dispersion curves and Helmholtz free energies of PuO2 and α-Pu2O3, we systematically calculate the reaction energies for the transformations between Pu, PuO2, and α-Pu2O3. It is revealed that the thermodynamic equilibrium of the system is dependent on temperature as well as on the chemical environment. High temperature and insufficient oxygen environment are in favor of the formation of α-Pu2O3.

preprint2012arXiv

Phonon spectrum and bonding properties of Bi$_{2}$Se$_{3}$: Role of strong spin-orbit interaction

Phonon dispersions of one typical three-dimensional topological insulator Bi$_{2}$Se$_{3}$ have been studied within density functional theory. The soft modes of two acoustic branches along the $Z$$-$$F$ and $Γ$$-$$F$ directions within the pure local density approximation will transit to show imaginary frequency oscillating after including the spin-orbit interaction (SOI). Similar phenomenon has also been observed for Bi$_{2}$Te$_{3}$. Besides, we have found that the weak van der Waals forces between two Se1 layers in Bi$_{2}$Se$_{3}$ are strengthened by turning on the SOI.

preprint2012arXiv

Probing crossover from analogous weak antilocalization to localization by an Aharonov-Bohm interferometer on topological insulator surface

We propose a scanning tunneling microscopy Aharonov-Bohm (AB) interferometer on the surface of a topological insulator (TI) to probe the crossover from analogous weak antilocalization (WAL) to weak localization (WL) phenomenon via the AB oscillations in spin-resolved local density of states (LDOS). Based on our analytical and numerical results, we show that with increasing the energy gap of TI surface states, the $Φ_{0}/2$=$hc/2e$ periodic AB oscillations in spin-resolved LDOS gradually transit into the $Φ_{0}$ periodic oscillations.

preprint2012arXiv

Pseudo-magnetoexcitons in strained graphene bilayers without external magnetic fields

The structural and electronic properties of graphene leads its charge carriers to behave like relativistic particles, which is described by a Dirac-like Hamiltonian. Since graphene is a monolayer of carbon atoms, the strain due to elastic deformations will give rise to so-called `pseudomagnetic fields (PMF)' in graphene sheet, and that has been realized experimentally in strained graphene sample. Here we propose a realistic strained graphene bilayer (SGB) device to detect the pseudo-magnetoexcitons (PME) in the absence of external magnetic field. The carriers in each graphene layer suffer different strong PMFs due to strain engineering, which give rise to Landau quantization. The pseudo-Landau levels (PLLs) of electron-hole pair under inhomogeneous PMFs in SGB are analytically obtained in the absence of Coulomb interactions. Based on the general analytical optical absorption selection rule for PME, we show that the optical absorption spectrums can interpret the corresponding formation of Dirac-type PME. We also predict that in the presence of inhomogeneous PMFs, the superfluidity-normal phase transition temperature of PME is greater than that under homogeneous PMFs.}

preprint2012arXiv

Quantum Corrals and Quantum Mirages on the Surface of a Topological Insulator

We study quantum corrals on the surface of a topological insulator (TI). Different resonance states induced by nonmagnetic (NM), antiferromagnetic (AFM), and ferromagnetic (FM) corrals are found. Intriguingly, the spin is clearly energy-resolved in a FM corral, which can be effectively used to operate surface carrier spins of TI. We also show that an observable quantum mirage of a magnetic impurity can be projected from the occupied into the empty focus of a FM elliptic corral, while in NM and AFM corrals the mirage signal becomes negligibly weak. In addition, the modulation of the interaction between two magnetic impurities in the quantum corrals is demonstrated. These prominent effects may be measured by spin-polarized STM experiments.

preprint2012arXiv

Quantum molecular dynamics simulations of thermophysical properties of fluid ethane

We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane in the warm dense region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity and optical reflectivity are derived. The close correlation between the nonmetal-metal transition of ethane and its decomposition, that ethane dissociates significantly into molecular and/or atomic hydrogen and some long alkane chains, has been systematically studied by analyzing the optical conductivity spectra, pair correlation functions, electronic density of states and charge density distribution of fluid ethane.

preprint2012arXiv

Quasiparticle states and quantum interference induce by magnetic impurities on a two-dimensional topological superconductor

We theoretically study the effect of localized magnetic impurities on two-dimensional topological superconductor (TSC). We show that the local density of states (LDOS) can be tuned by the effective exchange field $m$, the chemical potential $μ$ of TSC, and the distance $Δr$ as well as relative spin angle $α$ between two impurities. The changes in $Δr$ between two impurities alter the interference and result in significant modifications to the bonding and antibonding states. Furthermore, the bound-state spin LDOS induced by single and double magnetic impurity scattering, the quantum corrals, and the quantum mirages are also discussed. Finally, we briefly compare the impurities in TSC with those in topological insulators.

preprint2012arXiv

Superfluidity and effective mass of magnetoexcitons in topological insulator bilayers: Effect of inter-Landau-level Coulomb interaction

The effective mass and superfluidity-normal phase transition temperature of magnetoexcitons in topological insulator bilayers are theoretically investigated. The intra-Landau-level Coulomb interaction is treated perturbatively, from which the effective magnetoexciton mass is analytically discussed. The inclusion of inter-Landau-level Coulomb interaction by more exact numerical diagonalization of the Hamiltonian brings out important modifications to magnetoexciton properties, which are specially characterized by prominent reduction in the magnetoexciton effective mass and promotion in the superfluidity-normal phase transition temperature at a wide range of external parameters.

preprint2012arXiv

The environmental dependence of redox energetics of PuO2 and α-Pu2O3: A quantitative solution from DFT+U calculations

We report a comprehensive density functional theory (DFT) + $U$ study of the energetics of charged and neutral oxygen defects in both PuO$_{2}$ and $α$-Pu$_{2}$O$_{3}$, and present a quantitative determination of the equilibrium compositions of reduced PuO$_{2}$ (PuO$_{2-x}$) as functions of environmental temperature and partial pressure of oxygen, which shows fairly agreement with corresponding high-temperature experiments. Under ambient conditions, the endothermic reduction of PuO$_{2}$ to $α$-Pu$_{2}$O$_{3} $ is found to be facilitated by accompanying volume expansion of PuO$_{2-x}$ and the possible migration of O-vacancy, whereas further reduction of $α$-Pu$_{2}$O$_{3}$ is predicted to be much more difficult. In contrast to the endothermic oxidation of PuO$_{2}$,\ the oxidation of $α$-Pu$_{2} $O$_{3}$ is a stable exothermic process.

preprint2012arXiv

Theory of multiple magnetic scattering for quasiparticles on a gapless topological insulator surface

We develop a general low-energy multiple-scattering partial-wave theory for gapless topological insulator (TI) surfaces in the presence of magnetic impurities. As applications, we discuss the differential cross section (CS) $dΛ/dφ$, the total CS $Λ_{tot}$, the Hall component of resistivity $Ω$, and inverse momentum relaxation time $Γ_{M}$ for single- and two-centered magnetic scattering. We show that differing from the nonmagnetic impurity scattering, $s\mathtt{-}$wave approximation is not advisable and convergent in the present case. The symmetry of CS is reduced and the backscattering occurs and becomes stronger with increasing the effective magnetic moment $M$ of single magnetic impurity. We show a non-zero perpendicular resistivity component $Ω$, which may be useful for tuning the Hall voltage of the sample. Consistent with the analysis of $dΛ/dφ$, by comparing $Γ_{M}$ with $Λ_{tot}$, we can determine different weights of backscattering and forward scattering. Similar to CS, $Ω$ and $Γ_{M}$ also exhibit oscillating behavior for multiple magnetic scattering centers due to interference effect.

preprint2012arXiv

Thermodynamic properties and structural stability of thorium dioxide

Using density functional theory (DFT) calculations, we have systematically investigated the thermodynamic properties and structural stabilities of thorium dioxide (ThO$_2$). Based on the calculated phonon dispersion curves, we calculate the thermal expansion coefficient, bulk modulus, and heat capacities at different temperatures for ThO$_2$ under the quasi-harmonic approximation. All the results are in good agreement with corresponding experiments proving the validity of our methods. Our theoretical studies can help people more clearly understand the thermodynamic behaviors of ThO$_2$ at different temperatures. In addition, we have also studied possible defect formations and diffusion behaviors of helium in ThO$_2$, to discuss its structural stability. It is found that in intrinsic ThO$_2$ without any Fermi energy shifts, the interstitial Th$_i^{4+}$ defect other than oxygen or thorium vacancies, interstitial oxygen, and any kinds of Frenkel pairs, is most probable to form with an energy release of 1.74 eV. However, after upshifting the Fermi energy, the formation of the other defects also becomes possible. For helium diffusion, we find that only through the thorium vacancy can it happen with the small energy barrier of 0.52 eV. Otherwise, helium atoms can hardly incorporate or diffuse in ThO$_2$. Our results indicate that people should prevent upshifts of the Fermi energy of ThO$_2$ to avoid the formation of thorium vacancies and so as to prevent helium caused damages.

preprint2012arXiv

Topological phases and fractional excitations of the exciton condensate in a special class of bilayer systems

We study the exciton condensate in zero temperature limit in a special class of electron-hole bilayer systems adjacent to insulating ferromagnetic films. With the self-consistent mean-field approximation, we find that the Rashba spin-orbit interaction in the electron and hole layers can induce the p \pm ip or p pairing states depending on the different magnetization of the overlapped ferromagnetic films. Correspondingly, the topologically nontrivial or trivial phases emerge. Furthermore, in the topologically nontrivial phase, the quasiparticle excitations of the U(1) vortex are attached to fractional quantum numbers and obey Abelian statistics.

preprint2012arXiv

Topological properties of Sb(111) surface: A density functional theory study

By using first-principles plane wave calculations, we systematically study the electronic properties of the thin film of antimony in (111) orientation. Considering the spin-orbit interaction, for stoichiometric surface, the topological states keep robust for six bilayers, and can be recovered in the three bilayer film, which are guarantied by time-reversal symmetry and inverse symmetry. For reduced surface doped by Bi or Mn atom, localized 3-fold symmetric features can be identified. Moreover, the non-trivial topological states stand for non-magnetic substituted Bi atom, while can be eliminated by adsorbed or substituted magnetic Mn atom.

preprint2012arXiv

Transport properties of dense deuterium-tritium plasmas

Consistent descriptions of the equation of states, and information about transport coefficients of deuterium-tritium mixture are demonstrated through quantum molecular dynamic (QMD) simulations (up to a density of 600 g/cm$^{3}$ and a temperature of $10^{4}$ eV). Diffusion coefficients and viscosity are compared with one component plasma model in different regimes from the strong coupled to the kinetic one. Electronic and radiative transport coefficients, which are compared with models currently used in hydrodynamic simulations of inertial confinement fusion, are evaluated up to 800 eV. The Lorentz number is also discussed from the highly degenerate to the intermediate region.

preprint2011arXiv

Ab Initio Simulations of Dense Helium Plasmas

We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm$^{3}$ and temperatures up to 800 eV. Results are presented for the equation of state. From the Kubo-Greenwood formula, we derive the electrical conductivity and electronic thermal conductivity. In particular, with the increase in temperature, we discuss the change in the Lorenz number, which indicates a transition from strong coupling and degenerate state to moderate coupling and partial degeneracy regime for dense helium.

preprint2011arXiv

Activated O2 dissociation and formation of oxide islands on the Be(0001) surface: Another atomistic model for metal oxidation

By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of the first oxygen molecule needs to overcome an energy barrier, while the subsequent oxygen molecules dissociate barrierlessly around the adsorption area. Consequently, oxide islands form on the metal surface, and grow up in a lateral way. We also discover that the firstly dissociated oxygen atoms are not so mobile on the Be(0001) surface, as on the Al(111) surface. Our atomistic model enlarges the knowledge on metal surface oxidations by perfectly explaining the initial stage during the surface oxidation of Be, and might be applicable to some other sp metal surfaces.

preprint2011arXiv

Adsorption and diffusion of H2O molecule on the Be(0001) surface: A density-functional theory study

Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H$_{2}$O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of about 0.3 eV, together with the detailed electronic structure analysis, suggesting a weak binding strength of the H$_{2}$O/Be(0001) surface. The adsorption interaction is mainly contributed by the overlapping between the $s$ and $p_{z}$ states of the top-layer Be atom and the molecular orbitals 1$b_{1}$ and 3$a_{1}$ of H$_{2}$O. The activation energy for H$_{2}$O diffusion on the surface is about 0.3 eV. Meanwhile, our study indicates that no dissociation state exists for the H$_{2}$O/Be(0001) surface.

preprint2011arXiv

Adsorption and dissociation of water on Zr(0001) with density-functional theory studies

The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same adsorption energy are identified as the locally stable states, i.e., the flat and upright configurations respectively. It is shown that the flat adsorption states on the top site are dominated by the 1$b_{1}$-$d$ band coupling, insensitive to the azimuthal orientation. The diffusion between adjacent top sites reveals that the water molecule is very mobile on the surface. For the upright configuration, we find that besides the contribution of the molecular orbitals 1$b_{1}$ and 3$a_{1}$, the surface$\rightarrow$water charge transfer occurring across the Fermi level also plays an important role. The dissociation of H$_{2}$O is found to be very facile, especially for the upright configuration, in good accordance with the attainable experimental results. The present results afford to provide a guiding line for deeply understanding the water-induced surface corrosion of zirconium.

preprint2011arXiv

Aharonov-Bohm oscillations in the local density of topological surface states

We study Aharonov-Bohm (AB) oscillations in the local density of states (LDOS) for topological insulator (TI) and conventional metal Au(111) surfaces with spin-orbit interaction, which can be probed by spin-polarized scanning tunneling microscopy. We show that the spacial AB oscillatory period in the total LDOS is a flux quantum $Φ_{0}\mathtt{=}hc/e$ (weak localization) in both systems. Remarkably, an analogous weak antilocalization with $Φ_{0}/2$ periodic spacial AB oscillations in spin components of LDOS for TI surface is observed, while it is absent in Au(111).

preprint2011arXiv

Dissociation of hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surface

Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces. It is found that the most energetically favored dissociation channel for H2 molecules on the clean Be surface is at the surface top site, with the minimum energy barrier of 0.75 eV. It is further found that after dissociation, hydrogen atoms do not like to cluster with each other, as well as to penetrate into subsurface sites. For the hydrogen-preadsorbed Be(0001) surface, the smallest dissociation energy barrier for H2 molecules is found to be 0.50 eV, which is smaller than the dissociation energy barrier on a clean Be(0001) surface. The critical dependence of the dissociation energy barriers for H2 molecules on their horizontal distances from the preadsorbed hydrogen atom is revealed. Our studies well describe the adsorption behaviors of hydrogen on the Be(0001) surface.

preprint2011arXiv

Dissociation of O2 molecules on strained Pb(111) surfaces

By performing first-principles molecular dynamics calculations, we systematically simulate the adsorption behavior of oxygen molecules on the clean and strained Pb(111) surfaces. The obtained molecular adsorption precursor state, and the activated dissociation process for oxygen molecules on the clean Pb surface are in good agreements with our previous static calculations, and perfectly explains previous experimental observations [Proc. Natl. Acad. Sci. U.S.A. 104, 9204 (2007)]. In addition, we also study the influences of surface strain on the dissociation behaviors of O2 molecules. It is found that on the compressed Pb(111) surfaces with a strain value of larger than 0.02, O2 molecules will not dissociate at all. And on the stretched Pb(111) surfaces, O2 molecules become easier to approach, and the adsorption energy of the dissociated oxygen atoms is larger than that on the clean Pb surface.

preprint2011arXiv

First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy

tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and equation of state for $α$ and $ω$ phases as well as the phase transition sequence of $α$$\mathtt{\rightarrow}$$ω$$\mathtt{\rightarrow}$$β$ are consistent well with experiments. Elastic constants of $α$ and $ω$ phases indicate that they are mechanically stable. For cubic $β$ phase, however, it is mechanically unstable at zero pressure and the critical pressure for its mechanical stability is predicted to equal to 2.19 GPa. We find that the moduli, elastic sound velocities, and Debye temperature all increase with pressure for three phases of TiZr alloy. The relatively large $B/G$ values illustrate that the TiZr alloy is rather ductile and its ductility is more predominant than that of element Zr, especially in $β$ phase. Elastic wave velocities and Debye temperature have abrupt increase behaviors upon the $α$$\mathtt{\rightarrow}$$ω$ transition at around 10 GPa and exhibit abrupt decrease feature upon the $ω$$\mathtt{\rightarrow}$$β$ transition at higher pressure. Through Mulliken population analysis, we illustrate that the increase of the \emph{d}-band occupancy will stabilize the cubic $β$ phase. Phonon dispersions for three phases of TiZr alloy are firstly presented and the $β$ phase phonons clearly indicate its dynamically unstable nature under ambient condition. Thermodynamics of Gibbs free energy, entropy, and heat capacity are obtained by quasiharmonic approximation and Debye model.

preprint2011arXiv

Ground state properties and high pressure behavior of plutonium dioxide: Systematic density functional calculations

Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically study the structural, electronic, mechanical, thermodynamic properties, and pressure induced structural transition of PuO$_{2}$. To properly describe the strong correlation in the Pu $5f$ electrons, the local density approximation$+U$ and the generalized gradient approximation$+U$ theoretical formalisms have been employed. We optimize the $U$ parameter in calculating the total energy, lattice parameters, and bulk modulus at the nonmagnetic, ferromagnetic, and antiferromagnetic configurations for both ground state fluorite structure and high pressure cotunnite structure. The best agreement with experiments is obtained by tuning the effective Hubbard parameter $U$ at around 4 eV within the LDA$+U$ approach. After carefully testing the validity of the ground state, we further investigate the bonding nature, elastic constants, various moduli, Debye temperature, hardness, ideal tensile strength, and phonon dispersion for fluorite PuO$_{2}$. Some thermodynamic properties, e.g., the Gibbs free energy, volume thermal expansion, and specific heat, are also calculated. As for cotunnite phase, besides the elastic constants, various moduli, and Debye temperature at 0 GPa, we have further presented our calculated electronic, structural, and magnetic properties for PuO$_{2}$ under pressure up to 280 GPa. A metallic transition at around 133 GPa and an isostructural transition in pressure range of 75-133 GPa are predicted.

preprint2011arXiv

Influences of Al doping on the electronic structure of Mg(0001) and dissociation property of H2

By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped surfaces, the surface relaxation around the doping layer changes from expansion of a clean Mg(0001) surface to contraction, due to the redistribution of electrons. After doping, the work function is enlarged, and the electronic states around the Fermi energy have a major distribution around the doping layer. For the dissociation of H2 molecules, we find that the energy barrier is enlarged for the doped surfaces. Especially, when the Al atom is doped at the first layer, the energy barrier is enlarged by 0.30 eV. For different doping lengths, however, the dissociation energy barrier decreases slowly to the value on a clean Mg(0001) surface when the doping layer is far away from the top surface. Our results well describe the electronic changes after Al-doping for the Mg(0001) surface, and reveal some possible mechanisms for improving the resistance to corrosion of the Mg(0001) surface by doping of Al atoms.

preprint2011arXiv

Large time wellposdness to the 3-D Capillary-Gravity Waves in the long wave regime

In the regime of weakly transverse long waves, given long-wave initial data, we prove that the nondimensionalized water wave system in an infinite strip under influence of gravity and surface tension on the upper free interface has a unique solution on $[0,{T}/\eps]$ for some $\eps$ independent of constant $T.$ We shall prove in the subsequent paper \cite{MZZ2} that on the same time interval, these solutions can be accurately approximated by sums of solutions of two decoupled Kadomtsev-Petviashvili (KP) equations.

preprint2011arXiv

Magnetic quantum oscillations of the topological insulator surface states

We study quantum oscillations of the magnetization in Bi$_{2}$Se$_{3}$(111) surface system in the presence of a perpendicular magnetic field. The combined spin-chiral Dirac cone and Landau quantization produce profound effects on the magnetization properties that are fundamentally different from those in the conventional semiconductor two-dimensional electron gas. In particular, we show that the oscillating center in the magnetization chooses to pick up positive or negative values depending on whether the zero-mode Landau level is occupied or empty. An intuitive analysis of these new features is given and the subsequent effects on the magnetic susceptibility and Hall conductance are also discussed.

preprint2011arXiv

Multiple scattering theory of quasiparticles on a topological insulator surface

A general partial-wave multiple scattering theory for scattering from cylindrically symmetric potentials on a topological insulator (TI) surface is developed. As an application, the cross sections for a single scatterer and two scatterers are discussed. We find that the symmetry of differential cross section is reduced and the backscattering is allowed for massive Dirac fermions on gapped TI surface. Remarkably, a sharp resonance peak at the band edge of the gapped TI is found in the total cross section $Λ_{tot}$, which may offer a useful way to determine the gap (as well as the effective mass of quasiparticles) on TI surface. We show that the interference effect is obvious in cross sections during the quasiparticle scattering between the scatterer pair, and additional resonance peaks are introduced in $Λ_{tot}$ when the higher partial waves are taken into account.

preprint2011arXiv

Quantum molecular dynamic simulations of warm dense carbon monoxide

Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent agreement with available experimental data up to 67 GPa. The chemical decomposition of carbon monoxide has been predicted at 8 GPa by means of pair correlation function. Based on Kubo-Greenwood formula, the dc electrical conductivity and the optical reflectivity are determined, and the nonmetal-metal transition for shock compressed carbon monoxide is observed around 43 GPa.

preprint2011arXiv

Quantum molecular dynamics simulations for the nonmetal-metal transition in shocked methane

We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A systematic study of the optical conductivity spectra, one-particle density of states, and the distributions of the electronic charge over supercell at Hugoniot points shows that the transition of shocked methane to a metallic state takes place close to the density at which methane dissociates significantly into molecular hydrogen and some long alkane chains. Through analyzing the pair correlation function, we predict the chemical picture of the shocked methane. In contrast to usual assumptions used for high pressure modeling of methane, we find that no diamond-like configurations occurs for the whole density-temperature range studied.

preprint2011arXiv

Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study

Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and diffusion energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms at different coverages, all the adsorption energies are found to show bilayer oscillation behaviors. It is also found that the work function of Pb(111) films still keeps the bilayer-oscillation behavior after the adsorption of oxygen atoms, with the values being enlarged by 2.10 to 2.62 eV. For the diffusion and penetration of the adsorbed oxygen atoms, it is found that the most energetically favored paths are the same on different Pb(111) films. And because of the modulation of quantum size effects, the corresponding energy barriers are all oscillating with a bilayer period on different Pb(111) films. Our studies indicate that the quantum size effect in ultrathin metal films can modulate a lot of processes during surface oxidation.

preprint2011arXiv

Quantum spin Hall effect and spin-charge separation in a kagome lattice

A two-dimensional kagome lattice is theoretically investigated within a simple tight-binding model, which includes the nearest neighbor hopping term and the intrinsic spin-orbit interaction between the next nearest neighbors. By using the topological winding properties of the spin-edge states on the complex-energy Riemann surface, the spin Hall conductance is obtained to be quantized as $-e/2π$ ($e/2π$) in insulating phases. This result keeps consistent with the numerical linear-response calculation and the \textbf{Z}$_{2}$ topological invariance analysis. When the sample boundaries are connected in twist, by which two defects with $π$ flux are introduced, we obtain the spin-charge separated solitons at 1/3 (or 2/3) filling.

preprint2011arXiv

Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: A first-principles study

Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the minimum energy barrier, the hydrogen molecule firstly orients perpendicular, and then rotates to be parallel to the surface. It is also found that the orientation of the hydrogen molecule at the transition state is neither perpendicular nor parallel to the surface. Most importantly, we find that the rotation causes a reduction of the calculated dissociation energy barrier for the hydrogen molecule. The underlying electronic reasons for the rotation of the hydrogen molecule is also discussed in our paper.

preprint2011arXiv

s-d Electronic interactions induced H2 dissociation on the γ-U(100) surface and influences of niobium doping

The dissociation of hydrogen molecules on the γ-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without any barriers on the clean γ-U(100) surface. After careful electronic analysis, it is found that charge transfer between the hydrogen s and uranium d electronic states causes the dissociation, which is quite different from the dissociation of hydrogen molecules on other actinide metal surfaces. Considering that doping of 3d transition metal atoms can stabilize the αphase of U, we also study the influences of Nb-doping on the hydrogen dissociation process. We find that the 3d electronic states of Nb also take part in the hybridization with hydrogen s electronic states, which leads to the result that hydrogen molecules also dissociate without any energy barriers on the doped U surface. In addition, the free electronic energy lowers down more quickly for a hydrogen molecule approaching the doped U surface.

preprint2011arXiv

Structural and electronic properties of ScnOm (n=1~3, m=1~2n) clusters: Theoretical study using screened hybrid density functional theory

The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium oxide clusters can be obtained by the sequential oxidation of small "core" scandium clusters. The fragmentation analysis demonstrates that the ScO, Sc2O2, Sc2O3, Sc3O3, and Sc3O4 clusters are especially stable. Strong hybridizations between O-2p and Sc-3d orbitals are found to be the most significant character around the Fermi level. In comparison with standard density functional theory calculations, we find that the screened hybrid density functional theory can correct the wrong symmetries and yield more precise description for the localized 3d electronic states of scandium.

preprint2011arXiv

Structures and magnetic properties of ZnO nanoislands

Using first-principles calculations, we systematically study the atomic structures and electronic properties for two dimensional triangular ZnO nanoislands that are graphite-like with monolayer and bilayer thickness. We find that the monolayer ZnO nanoisland with O terminated zigzag edges is magnetic at its ground state, with the magnetism coming from the O edge states. The other monolayer and bilayer ZnO nanoislands with different edge structures are all nonmagnetic at their ground states. It is further revealed that for different ZnO nanoislands, their magnetic properties are quite dependent on their sizes, with larger nanoislands having larger magnetic moments.

preprint2011arXiv

Thermodynamic phase transition of uranium trihydride: Role of electronic strong correlation

The electronic structure and thermodynamical properties of uranium trihydrides ($α$-UH$_{3}$ and $β$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic correlation is crucial in successfully depicting the electronic structure and thermodynamic phase stability of uranium hydrides. After turning on the Hubbard parameter, the uranium 5f states are divided into well-resolved multiplets and their metallicity is weakened by downward shift in energy, which prominently changes the hydrogen bond and its vibration frequencies in the system. Without Coulomb repulsion, the experimentally observed $α\mathtt{\rightarrow}β$ phase transition cannot be reproduced, whereas, by inclusion of the on-site correlation, we successfully predict a transition temperature value of about 332 K, which is close to the experimental result.

preprint2011arXiv

Thermophysical properties for shock compressed polystyrene

We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 790 GPa is derived from wide range equation of states, where contributions from atomic ionizations are semiclassically determined. The optical conductivity is calculated via the Kubo-Greenwood formula, from which the dc electrical conductivity and optical reflectivity are determined. The nonmetal-to-metal transition is identified by gradual decomposition of the polymer. Our results show good agreement with recent high precision laser-driven experiments.

preprint2011arXiv

Work Function of Single-wall Silicon Carbide Nanotube

Using first-principles calculations, we study the work function of single wall silicon carbide nanotube (SiCNT). The work function is found to be highly dependent on the tube chirality and diameter. It increases with decreasing the tube diameter. The work function of zigzag SiCNT is always larger than that of armchair SiCNT. We reveal that the difference between the work function of zigzag and armchair SiCNT comes from their different intrinsic electronic structures, for which the singly degenerate energy band above the Fermi level of zigzag SiCNT is specifically responsible. Our finding offers potential usages of SiCNT in field-emission devices.

preprint2010arXiv

Anomalous optical and electronic properties of dense sodium

Based on ab initio density-functional-theory using generalized gradient approximation, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently [Ma \textit{et al.}, Nature \textbf{458}, 182 (2009)]. The structure is found optically anisotropic and transparent to visible light, which can be well interpreted using its electronic band structure and angular moment decomposed density of states. Through the bader analysis of Na-hp4 at different pressures, we conclude that ionicity exists in the structure and becomes stronger with increasing pressure. In addition, the absorption spectra in the energy range from 1.4 to 2.4 eV are compared with recent experimental results and found good agreement. It is found that the deep-lying valence electrons participate in the interband transition.

preprint2010arXiv

Chiral topological excitonic insulator in semiconductor quantum wells

We present a scheme to realize the chiral topological excitonic insulator in semiconductor heterostructures which can be experimentally fabricated with a coupled quantum well adjacent to twoferromagnetic insulating films. The different mean-field chiral topological orders, which are due to the change in the directions of the magnetization of the ferromagnetic films, can be characterized by the TKNN numbers in the bulk system as well as by the winding numbers of the gapless states in the edged system. Furthermore, we propose an experimental scheme to detect the emergence of the chiral gapless edge state and distinguish different chiral topological orders by measuring the thermal conductance.

preprint2010arXiv

Electronic structure, mechanical and thermodynamic properties of ThN from first-principles calculations

Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory. The calculated electronic structure indicates the important contributions of Th 6\emph{d}and 5\emph{f} states to the Fermi-level electron occupation. Through Bader analysis it is found that the effective valencies in ThN can be represented as Th$^{+1.82}$ N$^{-1.82}$. Elastic constant calculations shows that ThN is mechanically stable and elastically anisotropic. Furthermore, the melting curve of ThN is presented up to 120 GPa. Based on the phonon dispersion data, our calculated specific heat capacities including both lattice and conduction-electron contributions agree well with experimental results in a wide range of temperature.

preprint2010arXiv

Equation of state for shock compressed xenon in the ionization regime: ab initio study

Quantum molecular dynamic (QMD) simulations have been applied to study the thermophysical properties of liquid xenon under dynamic compressions. The equation of state (EOS) obtained from QMD calculations are corrected according to Saha equation, and contributions from atomic ionization, which are of predominance in determining the EOS at high temperature and pressure, are considered. For the pressures below 160 GPa, the necessity in accounting for the atomic ionization has been demonstrated by the Hugoniot curve, which shows excellent agreement with previous experimental measurements, and three levels of ionization have been proved to be sufficient at this stage.

preprint2010arXiv

Exciton condensation and fractional charge in a bilayer two-dimension electron gas adjacent to a superconductor film

We study the exciton condensate (EC) in a bilayer two-dimension-electron-gas (2DEG) adjacent to a type-II superconductor thin film with an array of pinned vortex lattices. By applying continuum low energy theory and carrying numerical simulations of lattice model within mean-field approximation, we find that if the order parameter of EC has a vortex profile, there are exact zero modes and associated \emph{rational} fractional charge for zero pseudospin potential ($μ$) and average chemical potential ($h$): $μ$=0 and $h$=0; while for $μ\mathtt{\neq}0$ and $h$=0, intervalley mixing splits the zero energy levels, and the system exhibits \emph{irrational} fractional \emph{axial} charge.

preprint2010arXiv

First-principles calculations of phase transition, low elastic modulus, and superconductivity for zirconium

The elasticity, dynamic properties, and superconductivity of $α$, $ω$, and $β$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $α$ and $ω$ phases are in excellent agreement with experiments. Electron-phonon coupling constant $λ$ and electronic density of states at the Fermi level $N$(\emph{E}$_{\rm{F}}$) are found to increase with pressure for these two hexagonal structures. For cubic $β$ phase, the critical pressure for mechanical stability is predicted to be 3.13 GPa and at \emph{P}=4 GPa the low elastic modulus ($E$=31.97 GPa) can be obtained. Besides, the critical pressure for dynamic stability of $β$ phase is achieved by phonon dispersion calculations to be $\mathtt{\sim}$26 GPa. Over this pressure, $λ$ and $N$(\emph{E}$_{\rm{F}}$) of $β$ phase decrease upon further compression. Our calculations show that the large value of superconducting transition temperature $\emph{T}_{\rm{c}}$ at 30 GPa for $β$ Zr is mainly due to the TA1 soft mode. Under further compression, the soft vibrational mode will gradually fade away.

preprint2010arXiv

First-principles calculations of shocked fluid helium in partially ionized region

Quantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto the calculated data. Our simulation results indicate that principal Hugoniot shows good agreement with gas gun and laser driven experiments, and maximum compression ratio of 5.16 is reached at 106 GPa.

preprint2010arXiv

First-principles study of ground state properties of zirconium dihydride

Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence of the bistable structure for ZrH$_{2}$ is mainly due to the tetragonal distortions. And our calculated lattice constants for the stable face-centered tetragonal (fct) phase with \emph{c/a}=0.885 are consistent well with experiments. Through calculating elastic constants, the mechanically unstable characters of face-centered cubic (fcc) phase and fct structure with \emph{c/a}=1.111 are predicted. As for fct0.885 structure, our calculated elastic constants explicitly indicate that it is mechanically stable. Elastic moduli, Poisson's ratio, and Debye temperature are derived from elastic constants. After analyzing total and partial densities of states and valence electron charge distribution, we conclude that the Zr$-$H bonds in ZrH$_{2}$ exhibit weak covalent feature. But the ionic property is evident with about 1.5 electrons transferring from each Zr atom to H. Phonon spectrum results indicate that fct0.885 and fct1.111 structures are dynamically stable, while the fcc structure is unstable.

preprint2010arXiv

First-principles study of the incorporation and diffusion of helium in cubic zirconia

The incorporation and diffusion of helium (He) with and without intrinsic vacancy defects in cubic ZrO$_{2}$ are investigated through first-principles total-energy calculations, in which the projector-augmented-wave (PAW) method with the generalized gradient approximation (GGA) is used. The calculated formation energies of intrinsic point defects indicate that cubic ZrO$_{2}$ has a tolerant resistance to radiation damage. The incorporation energy of He impurity shows that it is preferable to occupy the Zr vacancy at first, whereas the solution energy suggests that He would be accommodated in the interstitial site at thermodynamic equilibrium concentration. By calculating the He migration energies corresponding to both interstitial and vacancy assisted mechanisms, we suggest that it is most likely for He to diffuse by hopping through a single vacancy. Remarkably, our calculated vacancy-assisted diffusion energy of He is consistent well with the experimental measurement.

preprint2010arXiv

Hugoniot of shocked liquid deuterium up to 300 GPa: Quantum molecular dynamic simulations

Quantum molecular dynamic (QMD) simulations are introduced to study the thermophysical properties of liquid deuterium under shock compression. The principal Hugoniot is determined from the equation of states, where contributions from molecular dissociation and atomic ionization are also added onto the QMD data. At pressures below 100 GPa, our results show that the local maximum compression ratio of 4.5 can be achieved at 40 GPa, which is in good agreement with magnetically driven flyer and convergent-explosive experiments; At the pressure between 100 and 300 GPa, the compression ratio reaches a maximum of 4.95, which agrees well with recent high power laser-driven experiments. In addition, the nonmetal-metal transition and optical properties are also discussed.

preprint2010arXiv

Ideal strengths and bonding properties of PuO2 under tension

We perform a first-principles computational tensile test on PuO$_{2}$ based on density-functional theory within local density approximation (LDA)+\emph{U} formalism to investigate its structural, mechanical, magnetic, and intrinsic bonding properties in the four representative directions: [001], [100], [110], and [111]. The stress-strain relations show that the ideal tensile strengths in the four directions are 81.2, 80.5, 28.3, and 16.8 GPa at strains of 0.36, 0.36, 0.22, and 0.18, respectively. The [001] and [100] directions are prominently stronger than other two directions since that more Pu$-$O bonds participate in the pulling process. Through charge and density of states analysis along the [001] direction, we find that the strong mixed ionic/covalent character of Pu$-$O bond is weakened by tensile strain and PuO$_{2}$ will exhibit an insulator-to-metal transition after tensile stress exceeds about 79 GPa.

preprint2010arXiv

Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: first-principles calculations

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic coupling between Gd ions can be enhanced by appropriate electron doping into ZnO:Gd system and the room-temperature ferromagnetism can be achieved. However, for ZnO:Nd system, the ferromagnetism between Nd ions can be enhanced by appropriate holes doping into the sample. The room-temperature ferromagnetism can also be achieved in the \emph{n}-conducting ZnO:Nd sample. Our calculated results are in good agreement with the conclusions of the recent experiments. The effect of native defects (V$_{\rm{Zn}}$, V$_{\rm{O}}$) on the ferromagnetism is also discussed.

preprint2010arXiv

Optical properties of CeO2 using screened hybrid functional and GW+U methods

The optical spectra of CeO2 have been systematically investigated using three first-principles computational approaches for comparison, namely, the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional, HSE+\emph{U}, and \emph{GW}+\emph{U}. Our results show that by using the HSE+\emph{U} method, the calculated electronic structures are in good agreement with experimental spectra and the resulting imaginary part of the optical dielectric function spectrum well reproduces the main features exhibited in experimental observations. The important adsorption spectrum and energy loss function also accord well with the experimental results.

preprint2010arXiv

Orbital magnetization of the electron gas on a two-dimensional kagome lattice under a perpendicular magnetic field

The orbital magnetization of the electron gas on a two-dimensional kagome lattice under a perpendicular magnetic field is theoretically investigated. The interplay between the lattice geometry and magnetic field induce nontrivial $k$-space Chern invariant in the magnetic Brillouin zone, which turns to result in profound effects on the magnetization properties. We show that the Berry-phase term in the magnetization gives a paramagnetic contribution, while the conventional term brought about by the magnetic response of the magnetic Bloch bands produces a diamagnetic contribution. As a result, the superposition of these two components gives rise to a delicate oscillatory structure in the magnetization curve when varying the electron filling factor. The relationship between this oscillatory behavior and the Hofstadter energy spectrum is revealed by selectively discussing the magnetization and its two components at the commensurate fluxes of $f$=1/4, 1/3, and 1/6, respectively. In particular, we reveal as a typical example the fractal structure in the magnetic oscillations by tuning the commensurate flux around $f$=1/4. The finite-temperature effect on the magnetization is also discussed.

preprint2010arXiv

Quantum molecular dynamics simulations of lithium melting using Z-method

We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlation energy. The melting curve of lithium was computed using the \textit{Z}-method technique for pressures up to 30 GPa, which agrees well with the experimental and two-phase simulated results. The change of the melting line slope from positive to negative was predicted by the characteristic shape inversion of the \textit{Z} curve at about 8.2 GPa. Through analyzing the static properties, we conclude that no liquid-liquid phase transition accompanies the occurrence of the melting line maximum, which is caused by the higher compressibility of the liquid phase compared to the solid phase. In addition, we systematically studied the dynamic and optical properties of lithium near melting curve at critical superheating and melting temperatures. It was suggested that spectra difference at critical superheating and melting temperature may be able to diagnose the homogeneous melting.

preprint2010arXiv

Quantum size effect on the dissociation of O2 molecules on ultrathin Pb(111) films

Using first-principles calculations, we systematically study the dissociation of O$_2$ molecules on different ultrathin Pb(111) films. Based on our previous work revealing the molecular adsorption precursor states for O$_2$, we further explore that why there are two nearly degenerate adsorption states on Pb(111) ultrathin films, but no precursor adsorption states exist at all on the Mg(0001) and Al(111) surfaces. And the reason is concluded to be the different surface electronic structures. For the O$_2$ dissociation, we consider both the reaction channels from gas-like and molecularly adsorbed O$_2$ molecules. We find that the energy barrier for O$_2$ dissociation from the molecular adsorption precursor states is always smaller than from O$_2$ gases. The most energetically favorable dissociation process is found to be the same on different Pb(111) films, and the energy barriers are found to be modulated by the quantum size effects of Pb(111) films.

preprint2010arXiv

Shock Wave Response of Porous Materials: From Plasticity to Elasticity

Shock wave reaction results in various characteristic regimes in porous material. The geometrical and topological properties of these regimes are highly concerned in practical applications. Via the morphological analysis to characteristic regimes with high temperature, we investigate the thermodynamics of shocked porous materials whose mechanical properties cover a wide range from hyperplasticity to elasticity. It is found that, under fixed shock strength, the total fractional area $A$ of the high-temperature regimes with $T \geq T_{th}$ and its saturation value first increase, then decrease with the increasing of the initial yield $σ_{Y0}$, where $T_{th}$ is a given threshold value of temperature $T$. In the shock-loading procedure, the fractional area $A(t)$ may show the same behavior if $T_{th}$ and $σ_{Y0}$ are chosen appropriately. Under the same $A(t)$ behavior, $T_{th}$ first increases then decreases with $σ_{Y0}$. At the maximum point $σ_{Y0M}$, the shock wave contributes the maximum plastic work. Around $σ_{Y0M}$, two materials with different mechanical properties may share the same $A(t)$ behavior even for the same $T_{th}$. The characteristic regimes in the material with the larger $σ_{Y0}$ are more dispersed.

preprint2010arXiv

Structural, electronic, and thermodynamic properties of UN: Systematic density functional calculations

A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation (GGA)+\emph{U} formalisms. To properly describe the strong correlation in the U $5f$ electrons, we optimized the \emph{U} parameter in calculating the total energy, lattice parameters, and bulk modulus at the nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) configurations. Our results show that by choosing the Hubbard \emph{U} around 2 eV within the GGA+\emph{U} approach, it is promising to correctly and consistently describe the above mentioned properties of UN. The localization behavior of 5$f$ electrons is found to be stronger than that of UC and our electronic analysis indicates that the effective charge of UN can be represented as U$^{1.71+}$N$^{1.71-}$. As for the thermodynamic study, the phonon dispersion illustrates the stability of UN and we further predict the lattice vibration energy, thermal expansion, and specific heat by utilizing the quasiharmonic approximation. Our calculated specific heat is well consistent with experiments.

preprint2010arXiv

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first principles

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH$_{2}$ and Th$_{4}$H$_{15}$) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th$-$H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH$_{2}$ and Th$_{4}$H$_{15}$ are different due to their different hydrogen concentration. It is found that while in ThH$_{2}$ about 1.5 electrons transfer from each Th atom to H, in Th$_{4}$H$_{15}$ the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH$_{2}$ accords well with experiments. In addition we show that ThH$_{2}$ in the fluorite phase is mechanically and dynamically unstable.

preprint2010arXiv

Sums of large global solutions to the incompressible Navier-Stokes equations

Let G be the (open) set of~$\dot H^{\frac 1 2}$ divergence free vector fields generating a global smooth solution to the three dimensional incompressible Navier-Stokes equations. We prove that any element of G can be perturbed by an arbitrarily large, smooth divergence free vector field which varies slowly in one direction, and the resulting vector field (which remains arbitrarily large) is an element of G if the variation is slow enough. This result implies that through any point in G passes an uncountable number of arbitrarily long segments included in G.

preprint2009arXiv

Ab initio study of shock compressed oxygen

Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure, molecular dissociation is observed. Electron spin polarization determines the electronic structure of the system under low pressure, while it is suppressed around 30 $\sim$ 50 GPa. Particularly, nonmetal-metal transition is taken into account, which also occurs at about 30 $\sim$ 50 GPa. In addition, the optical properties of shock compressed oxygen are also discussed.

preprint2009arXiv

Activated molecular adsorption of CO on the Be (0001) surface: A density-functional theory study

Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small energy barriers. The most stable adsorption state is found to be the one at the surface fcc hollow site, and the one at the surface top site is the adsorption state that has the smallest energy barrier. Based on electronic structure analysis, we further reveal that during the molecular adsorption, the $5σ$ bonding and $2π$ antibonding orbitals of CO hybridize with $s$ and $p_z$ electronic states of Be, causing electrons to transfer from CO to Be.

preprint2009arXiv

First-principles LDA+U and GGA+U study of neptunium dioxide

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO$_{2}$. The local density approximation$+U$ and the generalized gradient approximation$+U$ formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np $5f$ electrons. By choosing the Hubbard \emph{U} parameter around 4 eV, the orbital occupancy characters of Np 5\emph{f} and O 2\emph{p} are in good agreement with recent experiments [J. Nucl. Mater. \textbf{389}, 470 (2009)]. Comparing with our previous study of ThO$_{2}$, we note that stronger covalency exists in NpO$_{2}$ due to the more localization behavior of 5\emph{f} electrons of Np in line with the localization-delocalization trend exhibited by the actinides series.

preprint2009arXiv

First-principles study of $α$-Pu2O3

We systematically investigate the electronic structure, magnetic order, and valence states of $α$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $α$-Pu$_{2}$O$_{3}$ can be constructed from PuO$_{2}$ by removing 25% oxygen atoms. Our results show that the Pu 5\emph{f} orbitals are further localized after removing ordered oxygen atoms. This phenomenon is demonstrated by the combined fact that (i) the volume per unit cell expands 7% and (ii) the corresponding magnetic moments and valence states for Pu ions increase and decrease, respectively. According to the density of states and charge density distribution analysis, PuO$_{2}$ is found to be more covalent than $α$-Pu$_{2}$O$_{3}$, which is also because of the more localization of 5\emph{f} orbitals in the latter. The calculated lattice constants, bulk modulus, and electronic structures for PuO$_{2}$ and $α$-Pu$_{2}$O$_{3}$ are consistent well with experimental observations.

preprint2009arXiv

First-principles study of ground state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground state fluorite structure and high pressure cotunnite structure of ThO$_{2}$ are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO$_{2}$ are all smaller by approximately 25% compared with those of fluorite ThO$_{2}$. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO$_{2}$ is 27.33 GPa. The electronic structure and bonding nature of fluorite ThO$_{2}$ are fully analyzed, which show that the Th-O bond displays a mixed ionic/covalent character. The valence of Th and O ions in fluorite ThO$_{2}$ can be represented as Th$^{3.834+}$ and O$^{0.452-}$. The phase transition from the fluorite to cotunnite structure is calculated to be at the pressure of 26.5 GPa, consistent with recent experimental measurement by Idiri \emph{et al}. \cite{Idiri}. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80 to 130 GPa.

preprint2009arXiv

Fractional topological excitations and quantum phase transition in a bilayer 2DEG adjacent to a superconductor film

We study a bilayer two-dimension-electron-gas (2DEG) adjacent to a type-II superconductor thin film with a pinned vortex lattice. We find that with increasing interlayer tunneling, the system of half filling presents three phases: gapped phase-I (topological insulator), gapless critical phase-II (metal), and gapped phase-III (band insulator). The Hall conductance for phase-I/III is 2/0 $e^{2}/h$, and has non-quantized values in phase-II. The excitation (response to topological defect, a local vortex defect) in these three phases shows different behaviors due to the topological property of the system, including fractional charge $e/2$ for each layer in phase-I. While in the case of quarter filling, the system undergoes a quantum phase transition from metallic phase to topological insulator phase (with excitation of fractional charge $e/4$).

preprint2009arXiv

Magnetization in two-dimensional electron gas in a perpendicular magnetic field: the roles of edge states and spin-orbit coupling

We study the de Haas--van Alphen (dHvA) oscillations in the magnetization of a two-dimensional electron gas (2DEG) under the influence of the edge states and/or the Rashba spin-orbit interaction (SOI). The boundaries of the systems lift partially the degeneracies of Landau levels (LL's) and the resulting edge states lead to the changes of both the center and the amplitude of the sawtoothlike magnetization oscillation. The SOI mixes the spin-up and spin-down states of neighboring LL's into two unequally spaced energy branches. The inclusion of SOI changes the well-defined sawtooth pattern of the dHvA oscillations in the magnetization. The weaker the magnetic field is, the larger is the change of the dHvA oscillations due to the edge effect and/or the spin-orbit coupling. Some theoretical results are compared with the experimental data.

preprint2009arXiv

Mechanical and chemical bonding properties of ground state BeH$_2$

The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus \emph{B}, Shear modulus \emph{G}, Young's modulus \emph{E} and Poisson's ratio $\upsilon$ are deduced from the elastic constants. The bonding nature in BeH$_{2}$ is fully interpreted by combining characteristics in band structure, density of state, and charge distribution. The ionicity in the Be$-$H bond is mainly featured by charge transfer from Be 2\emph{s} to H 1\emph{s} atomic orbitals while its covalency is dominated by the hybridization of H 1\emph{s} and Be 2\emph{p} states. The valency in BeH$_{2}$ can be represented as Be$^{1.99+}$H$^{0.63-}$, which suggests that significant charge transfer process exists.

preprint2009arXiv

Molecular dynamics study of hcp/fcc nucleation and growth in bcc iron driven by uniaxial strain

Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation and growth of the hexagonal-close-packed (hcp) and face-centered-cubic (fcc) phases, and their crystal orientation dependence. Results reveal that the transition pressures are less dependent on the crystal orientations ($\mathtt{\sim}$14 GPa for loading along [001], [011], and [111] directions). However, the pressure interval of mixed phase for [011] loading is much shorter than loading along other orientations. And the temperature increased amplitude for [001] loading is evidently lower than other orientations. The hcp/fcc nucleation process is presented by the topological medium-range-order analysis. For loading along [001] direction, we find that the hcp structure occurs firstly and grows into laminar morphology in the (011)$_{\text{bcc}}$ planes with a little fcc atoms as intermediate structure. For loading along [011] and [111] directions, both the hcp and fcc structures nucleation and growth along the \{110\}$_{\text{bcc}}$ planes are observed, whose morphology is also discussed.

preprint2009arXiv

Optical properties of UO2 and PuO2

We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in orbital-resolved partial density of states for occupied \emph{f} and \emph{p} orbitals, unoccupied \emph{d} orbitals, and related gaps are well reproduced compared to experimental observations. Based on the satisfactory ground-state electronic structure calculations, the dynamical dielectric function and related optical spectra, i.e., the reflectivity, adsorption coefficient, energy-loss, and refractive index spectrum, are obtained. These results are consistent well with the attainable experiments.

preprint2009arXiv

The equation of state and nonmetal-metal transition of benzene under shock compression

We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available experimental data and provide predictions of chemical reactions for shocked benzene. The decomposition of benzene is found under the pressure of 11 GPa. The nonmetal-metal transition, which is associated with the rapid C-H bond breaking and the formation of atomic and molecular hydrogen, occurs under the pressure around 50 GPa. Additionally, optical properties are also studied.

preprint2009arXiv

Topological winding properties of spin edge states in Kane-Mele graphene model

We study the spin edge states in the quantum spin-Hall (QSH) effect on a single-atomic layer graphene ribbon system with both intrinsic and Rashba spin-orbit couplings. The Harper equation for solving the energies of the spin edge states is derived. The results show that in the QSH phase, there are always two pairs of gapless spin-filtered edge states in the bulk energy gap, corresponding to two pairs of zero points of the Bloch function on the complex-energy Riemann surface (RS). The topological aspect of the QSH phase can be distinguished by the difference of the winding numbers of the spin edge states with different polarized directions cross the holes of the RS, which is equivalent to the Z2 topological invariance proposed by Kane and Mele [Phys. Rev. Lett. 95, 146802 (2005)].

preprint2008arXiv

Adsorption and dissociation of O$_{2}$ at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface

The adsorption and dissociation of O$_{2}$ molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physi- and chemisorbed molecular precursor states are identified to be along the parallel and vertical channels, respectively. It is shown that the HH-Z (see the text for definition) channel is the most stable channel for the molecular chemisorption of O$_{2}$. The electronic and magnetic properties of this most stable chemisorbed molecular state are studied, which shows that the electrons transfer forth and back between the spin-resolved antibonding $π^{\ast}$ molecular orbitals and the surface Be $sp$ states. A distinct covalent weight in the molecule-metal bond is also shown. The dissociation of O$_{2}$ is determined by calculating the adiabatic potential energy surfaces, wherein the T-Y channel is found to be the most stable and favorable for the dissociative adsorption of O$_{2}$. Remarkably, we predict that unlike the other simple $sp$ metal surfaces such as Al(111) and Mg(0001), the \textit{adiabatic} dissociation process of O$_{2}$ at Be(0001) is an activated type with a sizeable energy barrier.

preprint2008arXiv

Quasienergy spectra of a charged particle in planar honeycomb lattices

The low energy spectrum of a particle in planar honeycomb lattices is conical, which leads to the unusual electronic properties of graphene. In this letter we calculate the quasienergy spectra of a charged particle in honeycomb lattices driven by a strong AC field, which is of fundamental importance for its time-dependent dynamics. We find that depending on the amplitude, direction and frequency of external field, many interesting phenomena may occur, including band collapse, renormalization of velocity of ``light'', gap opening etc.. Under suitable conditions, with increasing the magnitude of the AC field, a series of phase transitions from gapless phases to gapped phases appear alternatively. At the same time, the Dirac points may disappear or change to a line. We suggest possible realization of the system in Honeycomb optical lattices.

preprint2006arXiv

Loschmidt Echo and Berry phase of the quantum system coupled to the XY spin chain: Proximity to quantum phase transition

We study the Loschmidt echo (LE) of a coupled system consisting of a central spin and its surrounding environment described by a general XY spin-chain model. The quantum dynamics of the LE is shown to be remarkably influenced by the quantum criticality of the spin chain. In particular, the decaying behavior of the LE is found to be controlled by the anisotropy parameter of the spin chain. Furthermore, we show that due to the coupling to the spin chain, the ground-state Berry phase for the central spin becomes nonanalytical and its derivative with respect to the magnetic parameter $λ$ in spin chain diverges along the critical line $λ=1$, which suggests an alternative measurement of the quantum criticality of the spin chain.