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Published work

53 published item(s)

preprint2026arXiv

SimReg: Achieving Higher Performance in the Pretraining via Embedding Similarity Regularization

Pretraining large language models (LLMs) with next-token prediction has led to remarkable advances, yet the context-dependent nature of token embeddings in such models results in high intra-class variance and inter-class similarity, thus hindering the efficiency of representation learning. While similarity-based regularization has demonstrated benefit in supervised fine-tuning and classification tasks, its application and efficacy in large-scale LLM pretraining remains underexplored. In this work, we propose the SimReg, an embedding similarity regularization loss that explicitly encourages token representations with the same ground-truth label within each sequence to be more similar, while enforcing separation from different-label tokens via a contrastive loss. Our analysis reveals that this mechanism introduces gains by enlarging multi-classification margins, thereby enabling more efficient classification. Extensive experiments across dense and Mixture-of-Experts (MoE) architectures demonstrate that SimReg consistently accelerates training convergence by over 30% and improves average zero-shot downstream performance by over 1% across standard benchmarks. Further ablation studies and analyses offer practical insights into hyperparameter tuning and loss effectiveness.

preprint2025arXiv

Joint Selection for Large-Scale Pre-Training Data via Policy Gradient-based Mask Learning

A fine-grained data recipe is crucial for pre-training large language models, as it can significantly enhance training efficiency and model performance. One important ingredient in the recipe is to select samples based on scores produced by defined rules, LLM judgment, or statistical information in embeddings, which can be roughly categorized into quality and diversity metrics. Due to the high computational cost when applied to trillion-scale token pre-training datasets such as FineWeb and DCLM, these two or more types of metrics are rarely considered jointly in a single selection process. However, in our empirical study, selecting samples based on quality metrics exhibit severe diminishing returns during long-term pre-training, while selecting on diversity metrics removes too many valuable high-quality samples, both of which limit pre-trained LLMs' capabilities. Therefore, we introduce DATAMASK, a novel and efficient joint learning framework designed for large-scale pre-training data selection that can simultaneously optimize multiple types of metrics in a unified process, with this study focusing specifically on quality and diversity metrics. DATAMASK approaches the selection process as a mask learning problem, involving iterative sampling of data masks, computation of policy gradients based on predefined objectives with sampled masks, and updating of mask sampling logits. Through policy gradient-based optimization and various acceleration enhancements, it significantly reduces selection time by 98.9% compared to greedy algorithm, enabling our study to explore joint learning within trillion-scale tokens. With DATAMASK, we select a subset of about 10% from the 15 trillion-token FineWeb dataset, termed FineWeb-Mask. Evaluated across 12 diverse tasks, we achieves significant improvements of 3.2% on a 1.5B dense model and 1.9% on a 7B MoE model.

preprint2023arXiv

Renormalizing Antiferroelectric Nanostripes in $β'-\mathrm{In}_{2}\mathrm{Se}_{3}$ via Optomechanics

Antiferroelectric (AFE) materials have received tremendous attention owing to their high energy conversion efficiency and good tunability. Recently, an exotic two-dimensional (2D) AFE material, $β'-\mathrm{In}_{2}\mathrm{Se}_{3}$ monolayer that could host atomically thin AFE nanostripe domains has been experimentally synthesized and theoretically examined. In this work, we apply first-principles calculations and theoretical estimations to predict that light irradiation can control the nanostripe width of such a system. We suggest that an intermediate near-infrared light (below bandgap) could effectively harness the thermodynamic Gibbs free energy, and the AFE nanostripe width will gradually reduce. We also propose to use an above bandgap linearly polarized light to generate AFE nanostripespecific photocurrent, providing an all-optical pump-probe setup for such AFE nanostripe width phase transitions.

preprint2022arXiv

A Kernel-Expanded Stochastic Neural Network

The deep neural network suffers from many fundamental issues in machine learning. For example, it often gets trapped into a local minimum in training, and its prediction uncertainty is hard to be assessed. To address these issues, we propose the so-called kernel-expanded stochastic neural network (K-StoNet) model, which incorporates support vector regression (SVR) as the first hidden layer and reformulates the neural network as a latent variable model. The former maps the input vector into an infinite dimensional feature space via a radial basis function (RBF) kernel, ensuring absence of local minima on its training loss surface. The latter breaks the high-dimensional nonconvex neural network training problem into a series of low-dimensional convex optimization problems, and enables its prediction uncertainty easily assessed. The K-StoNet can be easily trained using the imputation-regularized optimization (IRO) algorithm. Compared to traditional deep neural networks, K-StoNet possesses a theoretical guarantee to asymptotically converge to the global optimum and enables the prediction uncertainty easily assessed. The performances of the new model in training, prediction and uncertainty quantification are illustrated by simulated and real data examples.

preprint2022arXiv

A VLBA Trigonometric Parallax for RR Aql and the Mira PL Relation

We report VLBA observations of 22 GHz H$_{2}$O and 43 GHz SiO masers toward the Mira variable RR Aql. By fitting the SiO maser emission to a circular ring, we estimate the absolute stellar position of RR Aql and find agreement with Gaia astrometry to within the joint uncertainty of $\approx1$ mas. Using the maser astrometry we measure a stellar parallax of 2.44 $\pm$ 0.07 mas, corresponding to a distance of 410$^{+12}_{-11}$ pc. The maser parallax deviates significantly from the Gaia EDR3 parallax of 1.95 $\pm$ 0.11 mas, indicating a $3.8σ$ tension between radio and optical measurements. This tension is most likely caused by optical photo-center variations limiting the Gaia astrometric accuracy for this Mira variable. Combining infrared magnitudes with parallaxes for RR Aql and other Miras, we fit a period-luminosity relation using a Bayesian approach with MCMC sampling and a strong prior for the slope of -3.60 $\pm$ 0.30 from the LMC. We find a $K$-band zero-point (defined at logP(days) = 2.30) of -6.79 $\pm$ 0.15 mag using VLBI parallaxes and -7.08 $\pm$ 0.29 mag using Gaia parallaxes. The Gaia zero-point is statistically consistent with the more accurate VLBI value.

preprint2022arXiv

CO Emission Delineating the Interface between the Milky Way Nuclear Wind Cavity and the Gaseous Disk

Based on the MWISP survey, we study high-z CO emission toward the tangent points, in which the distances of the molecular clouds (MCs) are well determined. In the region of l=12-26 deg and |b|<5.1 deg, a total of 321 MCs with |z|> 110 pc are identified, of which nearly 30 extreme high-z MCs (EHMCs at |z|> 260 pc) are concentrated in a narrow region of R_GC=2.6-3.1 kpc. The EHMC concentrations, together with other high-z MCs at R_GC=2.3-2.6 kpc, constitute molecular crater-wall structures surrounding the edges of the HI voids that are physically associated with the Fermi bubbles. Intriguingly, some large high-z MCs, which lie in the crater walls above and below the Galactic plane, show cometary structures with the head toward the plane, favouring the scenario that the entrained molecular gas moves with the multi-phase flows from the plane to the high-z regions. We suggest that the Milky Way nuclear wind has a significant impact on the Galactic gaseous disk. The powerful nuclear wind at ~3-6 Myr ago is likely responsible for the observational features, (1) the enhanced CO gas lying in the edges of the HI voids, (2) the deficiency of atomic and molecular gas within R_GC<3 kpc, (3) the possible connection between the EHMC concentrations and the 3-kpc arm, and (4) the elongated high-z MCs with the tail pointing away from the Galactic plane.

preprint2022arXiv

CO(J = 1-0) Observations toward the Filamentary Cloud in the Galactic Region of $153.60^{\circ} \leqslant l \leqslant 156.50^{\circ}$ and $1.85^{\circ} \leqslant b \leqslant 3.50^{\circ}$

We present observations of $J$=1-0 transition lines of ${ }^{12} \mathrm{CO}$, ${ }^{13} \mathrm{CO}$, and $\mathrm{C}^{18} \mathrm{O}$ towards the Galactic region of $153.60^{\circ} \leqslant l \leqslant 156.50^{\circ}$ and $1.85^{\circ} \leqslant b \leqslant 3.50^{\circ}$, using the Purple Mountain Observatory (PMO) 13.7 m millimeter telescope. Based on the \tht data, one main filament and five sub-filaments are found together as a network structure in the velocity interval of $[-42.5, -30.0] \,\mathrm{km} \mathrm{\,s}^{-1}$. The kinematic distance of this molecular cloud (MC) is estimated to be $\sim4.5 \mathrm{\,kpc}$. The median length, width, excitation temperature, line mass of these filaments are $\sim49 \mathrm{\,pc}$, $\sim2.9 \mathrm{\,pc}$, $\sim8.9 \mathrm{\,K}$, and $\sim39 \,M_{\odot} \mathrm{pc}^{-1}$, respectively. The velocity structures along these filaments exhibit oscillatory patterns, which are likely caused by the fragmentation or accretion process along these filaments. The maximum accretion rate is estimated to be as high as $\sim700 \,M_{\odot} \mathrm{pc}^{-1}$. A total of $\sim162$ \tht clumps and $\sim 103$ young stellar objects (YSOs) are identified in this region. Most of the clumps are in gravitationally bound states. Three \hii regions (G154.359+2.606, SH2-211, SH2-212) are found to be located in the apexes of the filaments. Intense star forming activities are found along the entire filamentary cloud. The observed results may help us to better understand the link between filaments and massive star formation.

preprint2022arXiv

Dependence of Molecular Cloud Samples on Angular Resolution, Sensitivity, and Algorithms

In this work, we investigate the observational and algorithmic effects on molecular cloud samples identified from position-position-velocity (PPV) space. By smoothing and cutting off the high quality data of the Milky Way Imaging Scroll Painting (MWISP) survey, we extract various molecular cloud samples from those altered data with the DBSCAN (density-based spatial clustering of applications with noise) algorithm. Those molecular cloud samples are subsequently used to gauge the significance of sensitivity, angular/velocity resolution, and DBSCAN parameters. Two additional surveys, the FCRAO Outer Galaxy Survey (OGS) and the CfA-Chile 1.2 m complete CO (CfA-Chile) survey, are used to verify the MWISP results. We found that molecular cloud catalogs are not unique and the boundary and therefore the number shows strong variation with angular resolution and sensitivity. At low angular resolution (large beam sizes), molecular clouds merge together in PPV space, while low sensitivity (high cutoffs) misses small faint molecular clouds and takes bright parts of large molecular clouds as single ones. At high angular resolution and sensitivity, giant molecular clouds (GMCs) are resolved into individual clouds, and their diffuse components are also revealed. Consequently, GMCs are more appropriately interpreted as clusters or aggregates of molecular clouds, i.e., GMCs represent molecular cloud samples themselves.

preprint2022arXiv

Diagnosing Triggered Star Formation in the Galactic H II region Sh 2-142

Stars are formed by gravitational collapse, spontaneously or, in some cases under the constructive influence of nearby massive stars, out of molecular cloud cores. Here we present an observational diagnosis of such triggered formation processes in the prominent \ion{H}{2} region Sh\,2-142, which is associated with the young star cluster NGC\,7380, and with some bright-rimmed clouds as the signpost of photoionization of molecular cloud surfaces. Using near- (2MASS) and mid-infrared (WISE) colors, we identified candidate young stars at different evolutionary stages, including embedded infrared sources having spectral energy distributions indicative of active accretion. We have also used data from our optical observations to be used in SEDs, and from Gaia EDR3 to study the kinematics of young objects. With this young stellar sample, together with the latest CO line emission data (spectral resolution $\sim 0.16$~km~s$^{-1}$, sensitivity $\sim 0.5$~K), a positional and ageing sequence relative to the neighboring cloud complex, and to the bright-rimmed clouds, is inferred. The propagating stellar birth may be responsible, at least partially, for the formation of the cluster a few million years ago, and for the ongoing activity now witnessed in the cloud complex.

preprint2022arXiv

Giant intrinsic anomalous terahertz Faraday rotation in the magnetic Weyl semimetal Co$_2$MnGa at room temperature

We report measurement of terahertz anomalous Hall conductivity and Faraday rotation in the magnetic Weyl semimetal Co$_2$MnGa thin films as a function of the magnetic field, temperature and thickness, using time-domain terahertz spectroscopy. The terahertz conductivity shows a thickness-independent anomalous Hall conductivity of around 600 $Ω^{-1}\cdot cm^{-1}$ at room temperature, and it is also frequency-independent from 0.2-1.5 THz. The magnitude of the longitudinal and Hall conductivities, the weak spin-orbit coupling, and the very close positioning of Weyl points to the chemical potential all satisfy the criteria for intrinsic anomalous Hall conductivity. First-principle calculation also supports the frequency-independent intrinsic anomalous Hall conductivity at low frequency. We also find a thickness-independent Faraday rotation of 59 ($\pm6$) mrad at room temperature, which comes from the intrinsic Berry curvature contribution. In the thinnest 20 nm sample, the Faraday rotation divided by the sample thickness reaches around 3 mrad/nm due to Berry curvature, and is the largest reported at room temperature. The giant Verdet constant of the order of 10 $^{6}$ rad m $^{-1}$ T $^{-1}$ at room temperature and the large Hall angle around 8.5 $\%$ from 0.2-1.5 THz indicates that Co$_2$MnGa is promising for THz spintronics at room temperature.

preprint2022arXiv

High-throughput study of the anomalous Hall effect

Despite being known for a long time the anomalous Hall effect still attracts attention because of its complex origins, its connection to topology and because it serves as a useful probe of the magnetic order. Here we study the anomalous Hall effect using automatic high-throughput calculation scheme. We calculate the intrinsic anomalous Hall effect in 2871 ferromagnetic materials. We use these results to study general properties of the anomalous Hall effect such as its dependence on the strength of the spin-orbit coupling or magnetization. We also examine the origin of the anomalous Hall effect in the materials with the largest effect and show that the origin of the large anomalous Hall effect is usually associated with symmetry protected band degeneracies in the non-relativistic electronic structure, typically mirror symmetry protected nodal lines. Additionally, we study the dependence of the anomalous Hall effect on the magnetization direction, showing that in many materials it differs significantly from the commonly assumed expression $\mathbf{j}^\text{AHE} \sim \mathbf{M} \times \mathbf{E}$.

preprint2022arXiv

Magnetic Proximity Evoked Colossal Bulk Photovoltaics in Crystalline Symmetric Layers

Bulk photovoltaic (BPV) effect, a second order nonlinear process that generates static current under light irradiation, requires centrosymmetric broken systems as its application platform. In order to realize measurable BPV photocurrent in spatially centrosymmetric materials, various schemes such as chemical doping, structural deformation, or electric bias have been developed. In the current work, we suggest that magnetic proximity effect via van der Waals interfacial interaction, a contact-free strategy, also breaks the centrosymmetry and generate large BPV photocurrents. Using the Bi2Te3 quintuple layer as an exemplary material, we show that magnetic proximity from MnBi2Te4 septuple layers yield finite and tunable shift and injection photocurrents. We apply group analysis and first-principles calculations to evaluate the layer-specific shift and injection current generations under linearly polarized light irradiation. We find that the magnetic injection photoconductivity that localized on the Bi2Te3 layer can reach over 70*108 A/(V2s), so that a 1D linear current density on the order of 0.1 mA/nm can be achieved under an intermediate intensity light. In addition to charge current, we also extend our discussions into spin BPV current, giving pure photo-generated spin current. The vertical propagation direction between the charge and spin photocurrents suggest that they can be used individually in a single material. Compared with previously reported methods, the magnetic proximity effect via van der Waals interface does not significantly alter the intrinsic feature of the centrosymmetric material (e.g., Bi2Te3), and its manipulation can be easily achieved by the proximate magnetic configurations (of MnBi2Te4), interlayer distance, and light polarization.

preprint2022arXiv

Manifold-constrained Gaussian process inference for time-varying parameters in dynamic systems

Identification of parameters in ordinary differential equations (ODEs) is an important and challenging task when modeling dynamic systems in biomedical research and other scientific areas, especially with the presence of time-varying parameters. This article proposes a fast and accurate method, TVMAGI (Time-Varying MAnifold-constrained Gaussian process Inference), to estimate both time-constant and time-varying parameters in the ODE using noisy and sparse observation data. TVMAGI imposes a Gaussian process model over the time series of system components as well as time-varying parameters, and restricts the derivative process to satisfy ODE conditions. Consequently, TVMAGI completely bypasses numerical integration and achieves substantial savings in computation time. By incorporating the ODE structures through manifold constraints, TVMAGI enjoys a principled statistical construct under the Bayesian paradigm, which further enables it to handle systems with missing data or unobserved components. The Gaussian process prior also alleviates the identifiability issue often associated with the time-varying parameters in ODE. Unlike existing approaches, TVMAGI can be applied to general nonlinear systems without specific structural assumptions. Three simulation examples, including an infectious disease compartmental model, are provided to illustrate the robustness and efficiency of our method compared with numerical integration and Bayesian filtering methods.

preprint2022arXiv

Molecular Gas Structures traced by $^{13}$CO Emission in the 18,190 $^{12}$CO Molecular Clouds from the MWISP Survey

After the morphological classification of the 18,190 $^{12}$CO molecular clouds, we further investigate the properties of their internal molecular gas structures traced by the $^{13}$CO($J=$ 1$-$0) line emissions. Using three different methods to extract the $^{13}$CO gas structures within each $^{12}$CO cloud, we find that $\sim$ 15$\%$ of $^{12}$CO clouds (2851) have $^{13}$CO gas structures and these $^{12}$CO clouds contribute about 93$\%$ of the total integrated flux of $^{12}$CO emission. In each of 2851 $^{12}$CO clouds with $^{13}$CO gas structures, the $^{13}$CO emission area generally does not exceed 70$\%$ of the $^{12}$CO emission area, and the $^{13}$CO integrated flux does not exceed 20$\%$ of the $^{12}$CO integrated flux. We reveal a strong correlation between the velocity-integrated intensities of $^{12}$CO lines and those of $^{13}$CO lines in both $^{12}$CO and $^{13}$CO emission regions. This indicates the H$_{2}$ column densities of molecular clouds are crucial for the $^{13}$CO lines emission. After linking the $^{13}$CO structure detection rates of the 18,190 $^{12}$CO molecular clouds to their morphologies, i.e. nonfilaments and filaments, we find that the $^{13}$CO gas structures are primarily detected in the $^{12}$CO clouds with filamentary morphologies. Moreover, these filaments tend to harbor more than one $^{13}$CO structure. That demonstrates filaments not only have larger spatial scales, but also have more molecular gas structures traced by $^{13}$CO lines, i.e. the local gas density enhancements. Our results favor the turbulent compression scenario for filament formation, in which dynamical compression of turbulent flows induces the local density enhancements. The nonfilaments tend to be in the low-pressure and quiescent turbulent environments of the diffuse interstellar medium.

preprint2022arXiv

Quasi-symmetry protected topology in a semi-metal

The crystal symmetry of a material dictates the type of topological band structures it may host, and therefore symmetry is the guiding principle to find topological materials. Here we introduce an alternative guiding principle, which we call &#39;quasi-symmetry&#39;. This is the situation where a Hamiltonian has an exact symmetry at lower-order that is broken by higher-order perturbation terms. This enforces finite but parametrically small gaps at some low-symmetry points in momentum space. Untethered from the restraints of symmetry, quasi-symmetries eliminate the need for fine-tuning as they enforce that sources of large Berry curvature will occur at arbitrary chemical potentials. We demonstrate that a quasi-symmetry in the semi-metal CoSi stabilizes gaps below 2 meV over a large near-degenerate plane that can be measured in the quantum oscillation spectrum. The application of in-plane strain breaks the crystal symmetry and gaps the degenerate point, observable by new magnetic breakdown orbits. The quasi-symmetry, however, does not depend on spatial symmetries and hence transmission remains fully coherent. These results demonstrate a class of topological materials with increased resilience to perturbations such as strain-induced crystalline symmetry breaking, which may lead to robust topological applications as well as unexpected topology beyond the usual space group classifications.

preprint2022arXiv

Temperature dependence of quantum oscillations from non-parabolic dispersions

The phase offset of quantum oscillations is commonly used to experimentally diagnose topologically non-trivial Fermi surfaces. This methodology, however, is inconclusive for spin-orbit-coupled metals where $π$-phase-shifts can also arise from non-topological origins. Here, we show that the linear dispersion in topological metals leads to a $T^2$-temperature correction to the oscillation frequency that is absent for parabolic dispersions. We confirm this effect experimentally in the Dirac semi-metal Cd$_3$As$_2$ and the multiband Dirac metal LaRhIn$_5$. Both materials match a tuning-parameter-free theoretical prediction, emphasizing their unified origin. For topologically trivial Bi$_2$O$_2$Se, no frequency shift associated to linear bands is observed as expected. However, the $π$-phase shift in Bi$_2$O$_2$Se would lead to a false positive in a Landau-fan plot analysis. Our frequency-focused methodology does not require any input from ab-initio calculations, and hence is promising for identifying correlated topological materials.

preprint2022arXiv

Tree-based Regression for Interval-valued Data

Regression methods for interval-valued data have been increasingly studied in recent years. As most of the existing works focus on linear models, it is important to note that many problems in practice are nonlinear in nature and therefore development of nonlinear regression tools for interval-valued data is crucial. In this paper, we propose a tree-based regression method for interval-valued data, which is well applicable to both linear and nonlinear problems. Unlike linear regression models that usually require additional constraints to ensure positivity of the predicted interval length, the proposed method estimates the regression function in a nonparametric way, so the predicted length is naturally positive without any constraints. A simulation study is conducted that compares our method to popular existing regression models for interval-valued data under both linear and nonlinear settings. Furthermore, a real data example is presented where we apply our method to analyze price range data of the Dow Jones Industrial Average index and its component stocks.

preprint2022arXiv

Two-dimensional Obstructed Atomic Insulators with Fractional Corner Charge in MA$_2$Z$_4$ Family

According to topological quantum chemistry, a class of electronic materials have been called obstructed atomic insulators (OAIs), in which a portion of valence electrons necessarily have their centers located on some empty $\textit{Wyckoff}$ positions without atoms occupation in the lattice. The obstruction of centering these electrons coinciding with their host atoms is nontrivial and results in metallic boundary states when the boundary is properly cut. Here, on basis of first-principles calculations in combination with topological quantum chemistry analysis, we propose two dimensional MA$_2$Z$_4$ (M = Cr, Mo and W; A = Si and Ge, Z = N, P and As) monolayer family are all OAIs. A typical case is the recently synthesized MoSi$_2$N$_4$. Although it is a topological trivial insulator with the occupied electronic states being integer combination of elementary band representations, it has valence electrons centering empty $\textit{Wyckoff}$ positions. It exhibits unique OAI-induced metallic edge states along the (1$\bar{1}$0) edge of MoSi$_2$N$_4$ monolayer and the in-gap corner states at three vertices of certain hexagonal nanodisk samples respecting C$_3$ rotation symmetry. The readily synthesized MoSi$_2$N$_4$ is quite stable and has a large bulk band gap of 1.94 eV, which makes the identification of these edge and corner states most possible for experimental clarification.

preprint2021arXiv

Anomalous thermoelectric effects and quantum oscillations in the kagome metal CsV$_3$Sb$_5$

The kagome metal compounds $A$V$_3$Sb$_5$ ($A$ = K, Rb, and Cs) feature a wealth of phenomena including nontrivial band topology, charge density wave (CDW), and superconductivity. One intriguing property is the time-reversal symmetry breaking in the CDW state without local moments, which leads to anomalous transport responses. Here, we report the investigation of magneto-thermoelectric effects on high-quality CsV$_3$Sb$_5$ single crystals. A large anomalous Nernst effect is observed at temperatures below 30 K. Multiple Fermi surfaces with small effective masses are revealed by quantum oscillations in Nernst and Seebeck signals under high magnetic field. Furthermore, we find an unknown frequency, and attribute it to the magnetic breakdown across two smaller Fermi surfaces. A gap around 20 meV can be resolved from the breakdown threshold field, which we propose to be introduced by the CDW. These results shed new light on the CDW-related phenomena, particularly in $A$V$_3$Sb$_5$ compounds.

preprint2021arXiv

Consistent Sparse Deep Learning: Theory and Computation

Deep learning has been the engine powering many successes of data science. However, the deep neural network (DNN), as the basic model of deep learning, is often excessively over-parameterized, causing many difficulties in training, prediction and interpretation. We propose a frequentist-like method for learning sparse DNNs and justify its consistency under the Bayesian framework: the proposed method could learn a sparse DNN with at most $O(n/\log(n))$ connections and nice theoretical guarantees such as posterior consistency, variable selection consistency and asymptotically optimal generalization bounds. In particular, we establish posterior consistency for the sparse DNN with a mixture Gaussian prior, show that the structure of the sparse DNN can be consistently determined using a Laplace approximation-based marginal posterior inclusion probability approach, and use Bayesian evidence to elicit sparse DNNs learned by an optimization method such as stochastic gradient descent in multiple runs with different initializations. The proposed method is computationally more efficient than standard Bayesian methods for large-scale sparse DNNs. The numerical results indicate that the proposed method can perform very well for large-scale network compression and high-dimensional nonlinear variable selection, both advancing interpretable machine learning.

preprint2021arXiv

Field-effect at electrical contacts to two-dimensional materials

The inferior electrical contact to two-dimensional (2D) materials is a critical challenge for their application in post-silicon very large-scale integrated circuits. Electrical contacts were generally related to their resistive effect, quantified as contact resistance. With a systematic investigation, this work demonstrates a capacitive metal-insulator-semiconductor (MIS) field-effect at the electrical contacts to 2D materials: the field-effect depletes or accumulates charge carriers, redistributes the voltage potential, and give rise to abnormal current saturation and nonlinearity. On the one hand, the current saturation hinders the devices&#39; driving ability, which can be eliminated with carefully engineered contact configurations. On the other hand, by introducing the nonlinearity to monolithic analog artificial neural network circuits, the circuits&#39; perception ability can be significantly enhanced, as evidenced using a COVID-19 critical illness prediction model. This work provides a comprehension of the field-effect at the electrical contacts to 2D materials, which is fundamental to the design, simulation, and fabrication of electronics based on 2D material.

preprint2021arXiv

Giant anomalous Nernst signal in the antiferromagnet YbMnBi2

Searching for a high anomalous Nernst effect (ANE) is crucial for thermoelectric energy conversion applications because the associated unique transverse geometry facilitates module fabrication. Topological ferromagnets with large Berry curvatures show high ANEs; however, they face drawbacks such as strong magnetic disturbances and low mobility due to high magnetization. Herein, we demonstrate that YbMnBi2, a canted antiferromagnet, has a large ANE conductivity of ~10 Am-1K-1 that surpasses the common high values (i.e. 3-5 Am-1K-1) observed so far in ferromagnets. The canted spin structure of Mn guarantees a nonzero Berry curvature but generates only a weak magnetization three orders of magnitude lower than that of general ferromagnets. The heavy Bi with a large spin-orbit coupling enables a high ANE and low thermal conductivity, whereas its highly dispersive px/y orbitals ensure low resistivity. The high anomalous transverse thermoelectric performance and extremely small magnetization makes YbMnBi2 an excellent candidate for transverse thermoelectrics.

preprint2021arXiv

Obstructed surface states as the origin of catalytic activity in inorganic heterogeneous catalysts

The discovery of new catalysts that are efficient, sustainable, and low-cost is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins for the given catalysts, which still remains a challenge. Here we describe a novel method to identify new catalysts based on searching for crystalline symmetry-protected obstructed atomic insulators (OAIs) that have metallic surface states on otherwise semiconducting or insulating compounds. The Wannier charge centers in OAIs are pinned by symmetries at some empty Wyckoff positions so that surfaces that accommodate these sites are guaranteed to have metallic obstructed surface states (OSSs). Beyond the well-studied 2H-MoS2, we further verified our theory on the catalysts, 2H-MoTe2, and 1T&#39;-MoTe2, whose catalytic active sites are consistent with our calculations of obstructed Wannier charge centers (OWCCs) and OSSs. In addition, we have predicted the location of catalytic active sites and confirmed these predictions by exploring the hydrogen evolution reaction on NiPS3 bulk single crystals, which we find to be one of the most promising new catalysts with high activity and, moreover, of low cost. Most importantly, we successfully identified several high-efficient catalysts just by considering the number of OWCCs and the crystal symmetry of the OAIs. Using the real space invariant theory and high-throughput computational methods applied to a database of 34013 topologically trivial insulators, we have identified 1788 unique OAIs (3383 ICSDs), of which 465 are potential high-quality catalysts for heterogeneous reactions. The Miller indices of the active surfaces are also obtained. Our new methodology will facilitate and accelerate the discovery of new catalysts for a wide range of heterogeneous redox reactions, where sustainability, toxicity, and cost must be considered.

preprint2021arXiv

Quasi-quantized Hall response in bulk InAs

The quasi-quantized Hall effect (QQHE) is the three-dimensional (3D) counterpart of the integer quantum Hall effect (QHE),exhibited only by two-dimensional (2D) electron systems. It has recently been observed in layered materials, consisting of stacks of weakly coupled 2D platelets that are yet characterized by a 3D anisotropic Fermi surface. However, it is predicted that the quasi-quantized 3D version of the 2D QHE should occur in a much broader class of bulk materials, regardless of the underlying crystal structure. Here, we compare the observation of quasi-quantized plateau-like features in the Hall conductivity of then-type bulk semiconductor InAs with the predictions for the 3D QQHE in presence of parabolic electron bands. InAs takes form of a cubic crystal without any low-dimensional substructure. The onset of the plateau-like feature in the Hall conductivity scales with $\sqrt{2/3}k_{F}^{z}/π$ in units of the conductance quantum and is accompanied by a Shubnikov-de Haas minimum in the longitudinal resistivity, consistent wit the results of calculations. This confirms the suggestion that the 3D QQHE may be a generic effect directly observable in materials with small Fermi surfaces, placed in sufficiently strong magnetic fields

preprint2020arXiv

A combined laser-based ARPES and 2PPES study of Td-WTe$_2$

Laser-based angle-resolved photoemission spectroscopy (ARPES) and two-photon photoemission spectroscopy (2PPES) are employed to study the valence electronic structure of the Weyl semimetal candidate Td-WTe$_2$ along two high symmetry directions and for binding energies between $\approx$ -1 eV and 5 eV. The experimental data show a good agreement with band structure calculations. Polarization dependent measurements provide furthermore information on initial and intermediate state symmetry properties with respect to the mirror plane of the Td structure of WTe$_2$.

preprint2020arXiv

Anisotropic electrical and thermal magnetotransport in the magnetic semimetal GdPtBi

The half-Heusler rare-earth intermetallic GdPtBi has recently gained attention due to peculiar magnetotransport phenomena that have been associated with the possible existence of Weyl fermions, thought to arise from the crossings of spin-split conduction and valence bands. On the other hand, similar magnetotransport phenomena observed in other rare-earth intermetallics have often been attributed to the interaction of itinerant carriers with localized magnetic moments stemming from the $4f$-shell of the rare-earth element. In order to address the origin of the magnetotransport phenomena in GdPtBi, we performed a comprehensive study of the magnetization, electrical and thermal magnetoresistivity on two single-crystalline GdPtBi samples. In addition, we performed an analysis of the Fermi surface via Shubnikov-de Haas oscillations in one of the samples and compared the results to \emph{ab initio} band structure calculations. Our findings indicate that the electrical and thermal magnetotransport in GdPtBi cannot be solely explained by Weyl physics and is strongly influenced by the interaction of both itinerant charge carriers and phonons with localized magnetic Gd-ions and possibly also paramagnetic impurities.

preprint2020arXiv

Chiral Topological Semimetal with Multifold Band Crossings and Long Fermi arcs

Topological semimetals in crystals with a chiral structure (which possess a handedness due to a lack of mirror and inversion symmetries) are expected to display numerous exotic physical phenomena, including fermionic excitations with large topological charge [1], long Fermi arc surface states [2,3], unusual magnetotransport [4] and lattice dynamics [5], as well as a quantized response to circularly polarized light [6]. To date, all experimentally confirmed topological semimetals exist in crystals that contain mirror operations, meaning that these properties do not appear. Here, we show that AlPt is a structurally chiral topological semimetal that hosts new fourfold and sixfold fermions, which can be viewed as a higher spin eneralization of Weyl fermions without equivalence in elementary particle physics. These multifold fermions are located at high symmetry points and have Chern numbers larger than those in Weyl semimetals, thus resulting in multiple Fermi arcs that span the full diagonal of the surface Brillouin zone. By imaging these long Fermi arcs, we experimentally determine the magnitude and sign of their Chern number, allowing us to relate their dispersion to the handedness of their host crystal.

preprint2020arXiv

Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

As the development of topological band theory, comprehensive databases about time reversal and crystalline symmetries protected nonmagnetic topological materials were developed via first-principles calculations recently. However, owing to the low symmetry requirement of Weyl points, the symmetry-based topological indicator cannot be applied to Weyl semimetals (WSMs). Hitherto, the WSMs with Weyl points in arbitrary positions are still absent in the well-known databases. In this work, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near Fermi level based on the total experimental noncentrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). Totally 46 Weyl semimetals were discovered to have nearly clean Fermi surface and Weyl points near Fermi level within 300 meV, and 9 of them are chiral structures which may host the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and giant shift current is explored in the end. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.

preprint2020arXiv

Deep Learning Based Equalizer for MIMO-OFDM Systems with Insufficient Cyclic Prefix

In this paper, we study the equalization design for multiple-input multiple-output (MIMO) orthogonal frequency division multiplexing (OFDM) systems with insufficient cyclic prefix (CP). In particular, the signal detection performance is severely impaired by inter-carrier interference (ICI) and inter-symbol interference (ISI) when the multipath delay spread exceeding the length of CP. To tackle this problem, a deep learning-based equalizer is proposed for approximating the maximum likelihood detection. Inspired by the dependency between the adjacent subcarriers, a computationally efficient joint detection scheme is developed. Employing the proposed equalizer, an iterative receiver is also constructed and the detection performance is evaluated through simulations over measured multipath channels. Our results reveal that the proposed receiver can achieve significant performance improvement compared to two traditional baseline schemes.

preprint2020arXiv

Direct observation of handedness-dependent quasiparticle interference in the two enantiomers of topological chiral semimetal PdGa

It has recently been proposed that combining chirality with topological band theory may result in a totally new class of fermions. These particles have distinct properties: they appear at high symmetry points of the reciprocal lattice, they are connected by helicoidal surface Fermi arcs spanning the entire Brillouin zone, and they are expected to exist over a large energy range. Additionally, they are expected to give rise to totally new effects forbidden in other topological classes. Understanding how these unconventional quasiparticles propagate and interact is crucial for exploiting their potential in innovative chirality-driven device architectures. These aspects necessarily rely on the detection of handedness-dependent effects in the two enantiomers and remain largely unexplored so far. Here, we use scanning tunnelling microscopy to visualize the electronic properties of both enantiomers of the prototypical chiral topological semimetal PdGa at the atomic scale. We reveal that the surface-bulk connectivity goes beyond ensuring the existence of topological Fermi arcs, but also determines how quasiparticles propagate and scatter at impurities, giving rise to chiral quantum interference patterns of opposite handedness and opposite spiralling direction for the two different enantiomers, a direct manifestation of the change of sign of their Chern number. Additionally, we demonstrate that PdGa remains topologically non-trivial over a large energy range, experimentally detecting Fermi arcs in an energy window of more than 1.6 eV symmetrically centerd around the Fermi level. These results are rationalized in terms of the deep connection between chirality in real and reciprocal space in this class of materials, and they allow to identify PdGa as an ideal topological chiral semimetal.

preprint2020arXiv

Distances and statistics of local molecular clouds in the first Galactic quadrant

We present an analysis of local molecular clouds (-6 <VLSR< 30 km/s, i.e., <1.5 kpc) in the first Galactic quadrant (25.8° <l<49.7° and |b|<5°), a pilot region of the Milky Way Imaging Scroll Painting (MWISP) CO survey. Using the SCIMES algorithm to divide large molecular clouds into moderate-sized ones, we determined distances to 28 molecular clouds with the background-eliminated extinction-parallax (BEEP) method using the Gaia DR2 parallax measurements aided by AG and AV, and the distance ranges from 250 pc to about 1.5 kpc. These incomplete distance samples indicate a linear relationship between the distance and the radial velocity (VLSR) with a scatter of 0.16 kpc, and kinematic distances may be systematically larger for local molecular clouds. In order to investigate fundamental properties of molecular clouds, such as the total sample number, the linewidth, the brightness temperature, the physical area, and the mass, we decompose the spectral cube using the DBSCAN algorithm. Post selection criteria are imposed on DBSCAN clusters to remove the noise contamination, and we found that the separation of molecular cloud individuals is reliable based on a definition of independent consecutive structures in l-b-V space. The completeness of the local molecular cloud flux collected by the MWISP CO survey is about 80%. The physical area, A, shows a power-law distribution, dN/dA \propto A^{-2.20+/-0.18}, while the molecular cloud mass also follows a power-law distribution but slightly flatter, dN/dM \propto M^{-1.96+/-0.11}.

preprint2020arXiv

Distances to molecular clouds in the second Galactic quadrant

We present distances to 76 medium-sized molecular clouds and an extra large-scale one in the second Galactic quadrant ($104.75^\circ <l<150.25^\circ $ and $|b|<5.25^\circ$), 73 of which are accurately measured for the first time. Molecular cloud samples are drawn from $l$-$b$-$V$ space ($-95 < V_{\rm LSR}< 25$ \kms) with the density-based spatial clustering of applications with noise (DBSCAN) algorithm, and distances are measured with the background-eliminated extinction-parallax (BEEP) method using extinctions and Gaia DR2 parallaxes. The range of measured distances to 76 molecular clouds is from 211 to 2631 pc, and the extra large-scale molecular cloud appears to be a coherent structure at about 1 kpc, across about 40° ($\sim$700 pc) in the Galactic longitude.

preprint2020arXiv

Emerging chiral edge states from the confinement of a magnetic Weyl semimetal in Co$_3$Sn$_2$S$_2$

The quantum anomalous Hall effect (QAHE) and magnetic Weyl semimetals (WSMs) are topological states induced by intrinsic magnetic moments and spin-orbit coupling. Their similarity suggests the possibility of achieving the QAHE by dimensional confinement of a magnetic WSM along one direction. In this study, we investigate the emergence of the QAHE in the two-dimensional (2D) limit of magnetic WSMs due to finite size effects in thin films and step-edges. We demonstrate the feasibility of this approach with effective models and real materials. To this end, we have chosen the layered magnetic WSM Co$_3$Sn$_2$S$_2$, which features a large anomalous Hall conductivity and anomalous Hall angle in its 3D bulk, as our material candidate. In the 2D limit of Co$_3$Sn$_2$S$_2$ two QAHE states exist depending on the stoichiometry of the 2D layer. One is a semimetal with a Chern number of 6, and the other is an insulator with a Chern number of 3. The latter has a band gap of 0.05 eV, which is much larger than that in magnetically doped topological insulators. Our findings naturally explain the existence of chiral states in step edges of bulk Co$_3$Sn$_2$S$_2$ which habe been reported in a recent experiment at $T = 4K$ and present a realistic avenue to realize QAH states in thin films of magnetic WSMs.

preprint2020arXiv

Extended Stochastic Gradient MCMC for Large-Scale Bayesian Variable Selection

Stochastic gradient Markov chain Monte Carlo (MCMC) algorithms have received much attention in Bayesian computing for big data problems, but they are only applicable to a small class of problems for which the parameter space has a fixed dimension and the log-posterior density is differentiable with respect to the parameters. This paper proposes an extended stochastic gradient MCMC lgoriathm which, by introducing appropriate latent variables, can be applied to more general large-scale Bayesian computing problems, such as those involving dimension jumping and missing data. Numerical studies show that the proposed algorithm is highly scalable and much more efficient than traditional MCMC algorithms. The proposed algorithms have much alleviated the pain of Bayesian methods in big data computing.

preprint2020arXiv

Fermi Surface Geometry

Motivated by the famous and pioneering mathematical works by Perelman, Hamilton, and Thurston, we introduce the concept of using modern geometrical mathematical classifications of multi-dimensional manifolds to characterize electronic structures and predict non-trivial electron transport phenomena. Here we develop the Fermi Surface Geometry Effect (FSGE), using the concepts of tangent bundles and Gaussian curvature as an invariant. We develop an index, $\mathbb{H}_F$, for describing the the &#34;hyperbolicity&#34; of the Fermi Surface (FS) and show a universal correlation (R$^2$ = 0.97) with the experimentally measured intrinsic anomalous Hall effect of 16 different compounds spanning a wide variety of crystal, chemical, and electronic structure families, including where current methods have struggled. This work lays the foundation for developing a complete theory of geometrical understanding of electronic (and by extension magnonic and phononic) structure manifolds, beginning with Fermi surfaces. In analogy to the broad impact of topological physics, the concepts begun here will have far reaching consequences and lead to a paradigm shift in the understanding of electron transport, moving it to include geometrical properties of the E vs k manifold as well as topological properties.

preprint2020arXiv

Giant anomalous Hall and Nernst effect in magnetic cubic Heusler compounds

The interplay of magnetism and topology opens up the possibility for exotic linear response effects, such as the anomalous Hall effect and the anomalous Nernst effect, which can be strongly enhanced by designing a strong Berry curvature in the electronic structure. It is even possible to utilize this to create a quantum anomalous Hall state at high temperatures by reducing the dimensionality. Magnetic Heusler compounds are a promising class of materials for this purpose because they grow in thin films, have a high Curie temperature, and their electronic structure hosts strong topological features. Here, we provide a comprehensive study of the intrinsic anomalous transport for magnetic cubic full Heusler compounds and we illustrate that several Heusler compounds outperform the best so far reported materials. The results reveal the importance of symmetries, especially mirror planes, in combination with magnetism for giant anomalous Hall and Nernst effects, which should be valid in general for linear responses (spin Hall effect, spin orbital torque, etc.) dominated by intrinsic contributions.

preprint2020arXiv

In situ modification of delafossite type PdCoO2 bulk single crystal for reversible hydrogen sorption and fast hydrogen evolution

The observation of extraordinarily high conductivity in delafossite-type PdCoO2 is of great current interest, and there is some evidence that electrons behave like a fluid when flowing in bulk crystals of PdCoO2. Thus, this material is an ideal platform for the study of the electron transfer processes in heterogeneous reactions. Here, we report the use of bulk single crystal PdCoO2 as a promising electrocatalyst for hydrogen evolution reactions (HERs). An overpotential of only 31 mV results in a current density of 10 mA cm^(-2), accompanied by high long-term stability. We have precisely determined that the crystal surface structure is modified after electrochemical activation with the formation of strained Pd nanoclusters in the surface layer. These nanoclusters exhibit reversible hydrogen sorption and desorption, creating more active sites for hydrogen access. The bulk PdCoO2 single crystal with ultra-high conductivity, which acts as a natural substrate for the Pd nanoclusters, provides a high-speed channel for electron transfer

preprint2020arXiv

Intrinsic anomalous Hall effect in Ni-substituted magnetic Weyl semimetal Co3Sn2S2

Topological materials have recently attracted considerable attention among materials scientists as their properties are predicted to be protected against perturbations such as lattice distortion and chemical substitution. However, any experimental proof of such robustness is still lacking. In this study, we experimentally demonstrate that the topological properties of the ferromagnetic kagome compound Co3Sn2S2 are preserved upon Ni substitution. We systematically vary the Ni content in Co3Sn2S2 single crystals and study their magnetic and anomalous transport properties. For the intermediate Ni substitution, we observe a remarkable increase in the coercive field while still maintaining significant anomalous Hall conductivity. The large anomalous Hall conductivity of these compounds is intrinsic, consistent with first-principle calculations, which proves its topological origin. Our results can guide further studies on the chemical tuning of topological materials for better understanding.

preprint2020arXiv

Large Nernst Power Factor over a Broad Temperature Range in Polycrystalline Weyl Semimetal NbP

The discovery of topological materials has provided new opportunities to exploit advanced materials for heat-to-electricity energy conversion as they share many common characteristics with thermoelectric materials. In this work, we report the magneto-thermoelectric properties and Nernst effect of the topological Weyl semimetal NbP. We find that polycrystalline, bulk NbP shows a significantly larger Nernst thermopower than its conventional thermopower under magnetic field. As a result, a maximum Nernst power factor of ~ 35*10-4 Wm-1K-2 is achieved at 9 T and 136 K, which is 4 times higher than its conventional power factor and is also comparable to that of state-of-the-art thermoelectrics. Moreover, the Nernst power factor maintains relatively large value over a broad temperature range. These results highlight that the enhancement of thermoelectric performance can be achieved in topological semimetals based on the Nernst effect and transverse transport.

preprint2020arXiv

Linear Response in Topological Materials

The discovery of topological insulators and semimetals has opened up a new perspective to understand materials. Owing to the special band structure and enlarged Berry curvature, the linear responses are strongly enhanced in topological materials. The interplay of topological band structure and symmetries plays a crucial role for designing new materials with strong and exotic new electromagnetic responses and provides promising mechanisms and new materials for the next generation of technological applications. We review the fundamental concept of linear responses in topological materials from the symmetry point of view and discuss their potential applications.

preprint2020arXiv

Local Molecular Gas toward the Aquila Rift Region

We present the results of a ~250 square degrees CO mapping (+26d<l<+50d and -5d<b<+5d) toward the Aquila Rift region at a spatial resolution of ~50&#34; and a grid spacing of 30&#34;. The high dynamic range CO maps with a spectral resolution of ~0.2km/s display highly structured molecular cloud (MC) morphologies with valuable velocity information, revealing complex spatial and dynamical features of the local molecular gas. In combination with the MWISP CO data and the Gaia DR2, distances of the main MC structures in the local ISM are well determined toward the Aquila Rift. We find that the total MC mass within 1 kpc is about >4.1x10^5 Msun in the whole region. In fact, the mass of the molecular gas is dominated by the W40 giant molecular cloud (GMC) at ~474 pc (~1.4x10^5 Msun) and the GMC complex G036.0+01.0 at ~560-670 pc (~2.0x10^5 Msun), while the MCs at ~220-260pc have gas masses of 10^2-10^3 Msun. Interestingly, an ~80pc long filamentary MC G044.0-02.5 at a distance of ~404 pc shows a systematic velocity gradient along and perpendicular to the major axis of the filament. The HI gas with the enhanced emission has the similar spatial morphologies and velocity features compared to the corresponding CO structure, indicating that the large-scale converging HI flows are probably responsible for the formation of the MC. Meanwhile, the long filamentary MC consists of many sub-filaments with the lengths ranging from ~0.5 pc to several pc, as well as prevalent networks of filaments in other large-scale local MCs.

preprint2020arXiv

Observation of giant spin-split Fermi-arc with maximal Chern number in the chiral topological semimetal PtGa

Non-symmorphic chiral topological crystals host exotic multifold fermions, and their associated Fermi arcs helically wrap around and expand throughout the Brillouin zone between the high-symmetry center and surface-corner momenta. However, Fermi-arc splitting and realization of the theoretically proposed maximal Chern number rely heavily on the spin-orbit coupling (SOC) strength. In the present work, we investigate the topological states of a new chiral crystal, PtGa, which has the strongest SOC among all chiral crystals reported to date. With a comprehensive investigation using high-resolution angle-resolved photoemission spectroscopy, quantum-oscillation measurements, and state-of-the-art ab initio calculations, we report a giant SOC-induced splitting of both Fermi arcs and bulk states. Consequently, this study experimentally confirms the realization of a maximal Chern number equal to |4| for the first time in multifold fermionic systems, thereby providing a platform to observe large-quantized photogalvanic currents in optical experiments.

preprint2020arXiv

Resource Allocation for IRS-assisted Full-Duplex Cognitive Radio Systems

In this paper, we investigate the resource allocation design for intelligent reflecting surface (IRS)-assisted full-duplex (FD) cognitive radio systems. In particular, a secondary network employs an FD base station (BS) for serving multiple half-duplex downlink (DL) and uplink (UL) users simultaneously. An IRS is deployed to enhance the performance of the secondary network while helping to mitigate the interference caused to the primary users (PUs). The DL transmit beamforming vectors and the UL receive beamforming vectors at the FD BS, the transmit power of the UL users, and the phase shift matrix at the IRS are jointly optimized for maximization of the total sum rate of the secondary system. The design task is formulated as a non-convex optimization problem taking into account the imperfect knowledge of the PUs&#39; channel state information (CSI) and their maximum interference tolerance. Since the maximum interference tolerance constraint is intractable, we apply a safe approximation to transform it into a convex constraint. To efficiently handle the resulting approximated optimization problem, which is still non-convex, we develop an iterative block coordinate descent (BCD)-based algorithm. This algorithm exploits semidefinite relaxation, a penalty method, and successive convex approximation and is guaranteed to converge to a stationary point of the approximated optimization problem. Our simulation results do not only reveal that the proposed scheme yields a substantially higher system sum rate for the secondary system than several baseline schemes, but also confirm its robustness against CSI uncertainty. Besides, our results illustrate the tremendous potential of IRS for managing the various types of interference arising in FD cognitive radio networks.

preprint2020arXiv

Searching for Molecular Outflows with Support Vector Machines: Dark Cloud Complex in Cygnus

We present a survey of molecular outflows across the dark cloud complex in the Cygnus region, based on 46.75 deg^2 field of CO isotopologues data from Milky Way Imaging Scroll Painting (MWISP) survey. A supervised machine learning algorithm, Support Vector Machine (SVM), is introduced to accelerate our visual assessment of outflow features in the data cube of 12CO and 13CO J = 1-0 emission. A total of 130 outflow candidates are identified, of which 77 show bipolar structures and 118 are new detections. Spatially, these outflows are located inside dense molecular clouds and some of them are found in clusters or in elongated linear structures tracing the underlying gas filament morphology. Along the line of sight, 97, 31, and 2 candidates reside in the Local, Perseus, and Outer arm, respectively. Young stellar objects as outflow drivers are found near most outflows, while 36 candidates show no associated source. The clusters of outflows that we detect are inhomogeneous in their properties; nevertheless, we show that the outflows cannot inject turbulent energy on cloud scales. Instead, at best, they are restricted to affecting the so called &#34;clump&#34; and &#34;core&#34; scales, and this only on short (~0.3 Myr) estimated timescales. Combined with outflow samples in the literature, our work shows a tight outflow mass-size correlation.

preprint2020arXiv

Spin-orbitronic materials with record spin-charge conversion from high-throughput ab initio calculations

The spin Hall effect (SHE) is an important spintronics phenomenon, which allows transforming a charge current into a spin current and vice versa without the use of magnetic materials or magnetic fields. To gain new insight into the physics of the SHE and to identify materials with a substantial spin Hall conductivities (SHC), we performed high-precision, high-throughput ab initio electronic structure calculations of the intrinsic SHC for over 20,000 non-magnetic crystals. The calculations reveal a strong and unexpected relation of the magnitude of the SHC with the crystalline symmetry, which we show exists because large SHC is typically associated with mirror symmetry protected nodal lines in the band structure. From the new developed database, we identify new promising materials. This includes eleven materials with a SHC comparable or even larger than that the up to now record Pt as well as materials with different types of spin currents, which could allow for new types of spin-obitronics devices.

preprint2020arXiv

Strong anomalous Nernst effect in collinear magnetic Weyl semimetals without net magnetic moments

We predict a large anomalous Nernst effect in the inverse Heusler compensated ferrimagnets Ti$_2$Mn$X$ ($X$=Al,Ga,In) with vanishing net magnetic moments. Though the net magnetic moment is zero, the Weyl points in these systems lead to a large anomalous Nernst conductivity (ANC) due to the lack of a magnetic sublattice that inverses the sign of the Berry curvature. In comparison to the noncollinear antiferromagnets Mn$_3$Sn and Mn$_3$Ge, the high ANC stems almost entirely from the Weyl points in this class of compounds, and thus, it is topologically protected. This work shows for the first time a large ANC with zero net magnetic moments in collinear systems, which is helpful for comprehensive understanding of the thermoelectric effect in zero-moment magnetic materials and its further applications.

preprint2020arXiv

Synergistically creating sulfur vacancies in semimetal-supported amorphous MoS2 for efficient hydrogen evolution

The presence of elemental vacancies in materials is inevitable according to statistical thermodynamics, which will decide the chemical and physical properties of the investigated system. However, the controlled manipulation of vacancies for specific applications is a challenge. Here we report a facile method for creating large concentrations of S vacancies in the inert basal plane of MoS2 supported on semimetal CoMoP2. With a small applied potential, S atoms can be removed in the form of H2S due to the optimized free energy of formation. The existence of vacancies favors electron injection from the electrode to the active site by decreasing the contact resistance. As a consequence, the activity is increased by 221 % with the vacancy-rich MoS2 as electrocatalyst for hydrogen evolution reaction (HER). A small overpotential of 75 mV is needed to deliver a current density of 10 mA cm-2, which is considered among the best values achieved for MoS2. It is envisaged that this work may provide a new strategy for utilizing the semimetal phase for structuring MoS2 into a multi-functional material.

preprint2020arXiv

Thickness dependence of the anomalous Nernst effect and the Mott relation of Weyl-semimetal Co2MnGa thin films

We report a robust anomalous Nernst effect in Co2MnGa thin films in the thickness regime between 20 and 50 nm. The anomalous Nernst coefficient varied in the range of -2.0 to -3.0 uV/K at 300 K. We demonstrate that the anomalous Hall and Nernst coefficients exhibit similar behavior and fulfill the Mott relation. We simultaneously measure all four transport coefficients of the longitudinal resistivity, transversal resistivity, Seebeck coefficient, and anomalous Nernst coefficient. We connect the values of the measured and calculated Nernst conductivity by using the remaining three magneto-thermal transport coefficients, where the Mott relation is still valid. The intrinsic Berry curvature dominates the transport due to the relation between the longitudinal and transversal transport. Therefore, we conclude that the Mott relationship is applicable to describe the magneto-thermoelectric transport in Weyl semimetal Co2MnGa as a function of film thickness.

preprint2020arXiv

Zero-field Nernst effect in a ferromagnetic kagome-lattice Weyl-semimetal Co3Sn2S2

The discovery of magnetic topological semimetals recently attracted significant attention in the field of topology and thermoelectrics. In a thermoelectric device based on the Nernst geometry, an external magnet is required as an integral part. We report a zero-field Nernst effect in a newly discovered hard-ferromagnetic kagome-lattice Weyl-semimetal Co3Sn2S2. A maximum Nernst thermopower of 3 microvolt/K at 80 K in zero field is achieved in this magnetic Weyl-semimetal. Our results demonstrate the possibility of application of topological hard magnetic semimetals for low-power thermoelectric devices based on the Nernst effect and are thus valuable for the comprehensive understanding of transport properties in this class of materials.

preprint2019arXiv

Difference frequency generation in topological semimetals

When two lasers are applied to a non-centrosymmetric material, light can be generated at the difference of the incoming frequencies $Δω$, a phenomenon known as difference frequency generation (DFG), well characterized in semiconductors. In this work, we derive a general expression for DFG in metals, which we use to show that the DFG in chiral topological semimetals under circular polarized light is quantized in units of $e^3/h^2$ and independent of material parameters, including the scattering time $τ$, when $Δω\gg τ^{-1}$. In this regime, DFG provides a simpler alternative to measure a quantized response in metals compared to previous proposals based on single frequency experiments. Our general derivation unmasks, in addition, a free-carrier contribution to the circular DFG beyond the semiclassical one. This contribution can be written as a Fermi surface integral, features strong frequency dependence, and oscillates with a $π/2$ shift with respect to the quantized contribution. We make predictions for the circular DFG of chiral and non-chiral materials using generic effective models, and ab-initio calculations for TaAs and RhSi. Our work provides a complete picture of the DFG in the length gauge approach, in the clean, non-interacting limit, and highlights a plausible experiment to measure topologically quantizated photocurrents in metals.

preprint2019arXiv

Learning-based real-time method to looking through scattering medium beyond the memory effect

Strong scattering medium brings great difficulties to optical imaging, which is also a problem in medical imaging and many other fields. Optical memory effect makes it possible to image through strong random scattering medium. However, this method also has the limitation of limited angle field-of-view (FOV), which prevents it from being applied in practice. In this paper, a kind of practical convolutional neural network called PDSNet is proposed, which effectively breaks through the limitation of optical memory effect on FOV. Experiments is conducted to prove that the scattered pattern can be reconstructed accurately in real-time by PDSNet, and it is widely applicable to retrieve complex objects of random scales and different scattering media.

preprint2019arXiv

Magnetic semimetals and quantized anomalous Hall effect in EuB6

Exploration of the novel relationship between magnetic order and topological semimetals has received enormous interest in a wide range of both fundamental and applied research. Here we predict that soft ferromagnetic (FM) material EuB6 can achieve multiple topological semimetal phases by simply tuning the direction of the magnetic moment. Explicitly, EuB6 is a topological nodal-line semimetal when the moment is aligned along the [001] direction, and it evolves into a Weyl semimetal with three pairs of Weyl nodes by rotating the moment to the [111] direction. Interestingly, we identify a novel semimetal phase featuring the coexistence of a nodal line and Weyl nodes with the moment in the [110] direction. Topological surface states and anomalous Hall conductivity, which is sensitive to the magnetic order, have been computed and are expected to be experimentally observable. Large-Chern-number quantum anomalous Hall effect can be realized in its [111]-oriented quantum-well structure.

preprint2018arXiv

Anomalous Nernst effect beyond the magnetization scaling relation in the ferromagnetic Heusler compound Co$_2$MnGa

Applying a temperature gradient in a magnetic material generates a voltage that is perpendicular to both the heat flow and the magnetization. This is the anomalous Nernst effect (ANE) which was thought to be proportional to the value of the magnetization for a long time. However, more generally, the ANE has been predicted to originate from a net Berry curvature of all bands near the Fermi level. Subsequently, a large anomalous Nernst thermopower has recently been observed in topological materials with no net magnetization but large net Berry curvature around E$_F$. These experiments clearly fall outside the scope of the conventional magnetization-model of the ANE, but a significant question remains: Can the value of the ANE in topological ferromagnets exceed the highest values observed in conventional ferromagnets? Here, we report a remarkably high anomalous Nernst thermopower value of ~6.0 μV/K at 1 T in the ferromagnetic topological Heusler compound Co$_2$MnGa at room temperature, which is around 7-times larger than any anomalous Nernst thermopower value ever reported for a conventional ferromagnet. Combined electrical, thermoelectric and first-principles calculations reveal that this high value of the ANE arises from a large net Berry curvature near the Fermi level associated with nodal lines and Weyl points.