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Shuai Dong

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Published work

70 published item(s)

preprint2026arXiv

Flash-GRPO: Efficient Alignment for Video Diffusion via One-Step Policy Optimization

Group Relative Policy Optimization has emerged as essential for aligning video diffusion models with human preferences, but faces a critical computational bottleneck: training a 14B parametered model typically demands hundreds of GPU days per experiment. Existing efficiency methods reduce costs through sliding window subsampling training timesteps, but fundamentally compromise optimization, exhibiting severe instability and failing to reach full trajectory performance. We present Flash-GRPO, a single-step training framework that outperforms full trajectory training in alignment quality under low computational budgets while substantially improving training efficiency. Flash-GRPO addresses two critical challenges: iso-temporal grouping eliminates timestep-confounded variance by enforcing prompt-wise temporal consistency, decoupling policy performance from timestep difficulty; temporal gradient rectification neutralizes the time-dependent scaling factor that causes vastly inconsistent gradient magnitudes across timesteps. Experiments on 1.3B to 14B parameter models validate Flash-GRPO's effectiveness, demonstrating substantial training acceleration with consistent stability and state-of-the-art alignment quality.

preprint2026arXiv

Leveraging Error Diversity in Group Rollouts for Reinforcement Learning

Reinforcement Learning from Verifiable Rewards (RLVR) typically samples multiple responses per prompt and assigns binary rewards based on individual correctness, yet the collective structure of the group output, specifically the distribution of errors, is largely discarded. We identify this as a missed opportunity: empirical analysis reveals that error diversity within a group is a strong predictor of training success, with problems eliciting diverse wrong answers benefiting substantially more from RLVR than those producing homogeneous failures. Motivated by this observation, we propose Error Diversity Advantage Shaping (EDAS), a lightweight, algorithm-agnostic technique that modulates the advantage signal for incorrect rollouts based on intra-group error diversity. EDAS amplifies penalties for dominant, repeated errors and attenuates penalties for rare, exploratory ones, thereby encouraging the model to maintain diverse reasoning paths and discouraging error perseveration. Crucially, EDAS operates as a simple post-hoc adjustment that can be seamlessly integrated into any RLVR algorithm. We validate EDAS on top of several mainstream RLVR methods across a series of models and seven challenging math benchmarks, demonstrating consistent improvements. Notably, EDAS yields an average improvement of 6.29 points over DAPO on Qwen3-8B across seven benchmarks, confirming that exploiting the latent information in group rollouts is a broadly effective strategy for strengthening RLVR.

preprint2026arXiv

Magnetoelectric torque in polar magnetic bilayers

Energy-efficient fast switching of spin orientations or textures is a core issue of spintronics, which is highly demanded but remains challenging. Different from the mainstream routes based on spin-transfer torque or spin-orbit torque, here we propose another mechanism coined as magnetoelectric torque to switch the magnetization in polar magnetic bilayers via pure electric field. In some magnetic van der Waals bilayers, when the electrostatic energy of polarization can compensate the interlayer magnetic coupling, a magnetoelectric torque is generated to fastly flip spins within a few picoseconds, which is demonstrated by combining the first-principles calculations, analytic model, as well as atomistic simulations. Such a magnetoelectric torque doesn't rely on the spin-orbit coupling and is generally active in polar magnetic homostructures and heterostructures. Our work provides an alternative route to switch magnetization in nanoscale, which may benefit the energy-saving and fast-response spintronic devices.

preprint2026arXiv

Step-wise Rubric Rewards for LLM Reasoning

Reinforcement Learning with Verifiable Rewards (RLVR) is widely used to improve reasoning in large language models, but rewards only final-answer correctness with no supervision over intermediate steps. Rubric-based methods such as Rubrics as Rewards (RaR) introduce finer-grained supervision by scoring rollouts against structured criteria, yet the rubric scores are still aggregated into a single scalar applied to the entire response, causing three weaknesses: loss of multi-criterion structure, uniform supervision of correct and incorrect steps, and reward hacking through unbounded self-correction. On 1,000 problems, we find 18.2% of steps in correct-answer responses are wrong yet positively rewarded, while 49.9% of steps in incorrect-answer responses are correct yet penalized. We introduce Step-wise Rubrics as Rewards (SRaR), an RLVR framework that (i) uses an LLM judge to attribute each rubric item to a specific reasoning step, (ii) normalizes per-step rubric scores across rollouts so only steps whose quality varies produce a learning signal, and (iii) combines the per-step reward with the outcome reward through a decoupled advantage estimator that keeps the outcome baseline stable. We further build a 16K-problem rubric dataset by contrastively distilling rubric items from correct and flawed reasoning paths sampled from a strong model. Across six mathematical reasoning benchmarks, SRaR improves average accuracy over RaR by 3.57 points on Qwen3-8B and 2.75 points on Qwen3-32B, raises the Faithful Reasoning Rate on AIME 2025 from 34.5% to 46.7%, and reduces self-correction looping from 48.1% to 26.5%.

preprint2026arXiv

Unexpected type-II multiferroic phase in GdMnO3 under high magnetic fields

Perovskite manganites with small A-site ions, as the first and canonical branch of type-II multiferroics, are ideal systems to exhibit magnetism-induced ferroelectricity. Despite their established magnetoelectric phase diagrams under low magnetic fields, here an unidentified phase with a large magnetism-induced polarization (up to 1500 μC/m2) is revealed in GdMnO3 under high magnetic fields up to 60 T. Based on multiprobe experiments, a complete phase diagram is constructed with successive polar-nonpolar-polar-nonpolar transitions. Such a nonmonotonic evolution is well mimicked by model simulation, while the spin-lattice coupling is the key ingredient for the reentrant ferroelectric phase.

preprint2022arXiv

Evolution of magnetic phase in two dimensional van der Waals Mn$_{1-x}$Ni$_x$PS$_3$ single crystals

Metal thio(seleno)phosphates MPX$_3$ have attracted considerable attentions with wide spanned band gaps and rich magnetic properties. In this series, two neighboring members MnPS$_3$ and NiPS$_3$ differ in magnetic atoms, magnetic easy axes, spin anisotropy, as well as nearest-neighbor magnetic interactions. The competition between these components may cause intriguing physical phenomena. In this article, the evolution of magnetism of Mn$_{1-x}$Ni$_x$PS$_3$ series is reported. Despite the incompatible antiferromagnetic orders of two end members, the antiferromagnetism persists as the ground state in the whole substitution region. The magnetic ordering temperature $T_{\rm N}$ show nonmonotonic V-shape behavior, and the reentrant spin glass phase at x=0.5 is observed. In addition, abnormal bifurcation of $T_{\rm N}$ occurs at x=0.75, which may be due to the temperature-dependent spin reorientation or phase separation. The evolution of magnetism is further confirmed semi-quantitatively by our density functional theory calculations. Our study indicates that exotic magnetism can be intrigued when multi-degrees of freedom are involved in these low-dimensional systems, which call for more in-depth microscopic studies in future.

preprint2022arXiv

Gadolinium halide monolayers: a fertile family of two-dimensional 4f magnets

Two-dimensional (2D) magnets have great potentials for applications in next-generation information devices. Since the recent experimental discovery of intrinsic 2D magnetism in monolayer CrI$_3$ and few-layer Cr$_2$Ge$_2$Te$_6$, intensive studies have been stimulated in pursuing more 2D magnets and revealing their intriguing physical properties. In comparison to the magnetism based on $3d$ electrons, $4f$ electrons can provide larger magnetic moments and stronger spin-orbit coupling, but have been much less studied in the 2D forms. Only in very recent years, some exciting results have been obtained in this area. In this mini-review, we will introduce some recent progress in 2D Gd halides from a theoretical aspect. It is noteworthy that $4f$ and $5d$ orbitals of Gd both play key roles in these materials. For Gd$X_2$ ($X$=I, Br, Cl and F) monolayers and related Janus monolayers, robust ferromagnetism with large exchanges comes from the $4f^7$+$5d^1$ hybridization of Gd$^{2+}$. The spatially expanded $5d$ electrons act as a bridge to couple localized $4f$ spins. For Gd$X_3$ monolayers, the intercalation of metal atoms can dope electrons into Gd's $5d$ orbitals, which leads to numerous intriguing physical properties, such as ferroelasticity, ferromagnetism, and anisotropic conductance. In brief, Gd halides establish an effective strategy to take advantage of $f$-electron magnetism in 2D materials.

preprint2022arXiv

Magnetic phase transition induced ferroelectric polarization in BaFeF4 with room temperature weak ferromagnetism

BaMF4 (M=Fe, Co, Ni and Mn) family are typical multiferroic materials, having antiferromagnetism at around liquid nitrogen temperature. In this work, polycrystalline BaFeF4 has been prepared by solid state reaction. The slight deficiency of Fe leads to the coexistence of valence states of +2 and +3, facilitating the electrons to hop between the neighboring Fe2+ and Fe3+ ions through the middle F- ion, leading to the strong double exchange interaction with weak ferromagnetism above room temperature. A bifurcation at about 170 K between the zero-field-cooled and field-cooled temperature dependent magnetization curves indicates the onset of 2-dimensional antiferromagnetism, which is completed at about 125 K with the sudden drop of magnetization. Despite the fact of type-I multiferroic, its magnetoelectricity can be evidenced by the pyroelectric current, which shows a peak starting at about 170 K and finishing at about 125 K. The saturated ferroelectric polarization change of around 34 μC/m2 is observed, which is switchable by the reversed poling electric field and decreases to about 30 μC/m2 under a magnetic field of 90 kOe. This magnetoelectricity can be qualitatively reproduced by first-principles calculations. Our results represent substantial progress to search for high-temperature multiferroics in ferroelectric fluorides.

preprint2022arXiv

Stability and low-energy orientations of interphase boundaries in multiaxial ferroelectrics: Phase-field simulations

The coexistence of different ferroelectric phases enables the tunability of the macroscopic properties and extensive applications from piezoelectric transducers to nonvolatile memories. Here we develop a thermodynamic model to predict the stability and low-energy orientations of boundaries between different phases in ferroelectrics. Taking lead zirconate titanate and bismuth ferrite as two examples, we demonstrate that the low-energy orientations of interphase boundaries are largely determined by minimizing the electrostatic and elastic energies. Phase-field simulations are employed to analyze the competition between the interfacial energy and the electrostatic and elastic energies. Our simulation results demonstrate that the lowering of crystal symmetry could occur due to the electrical and mechanical incompatibilities between the two phases, which can be used to explain the experimentally observed low-symmetry phases near morphotropic phase boundaries. Our work provides theoretical foundations for understanding and controlling the interphase boundaries in ferroelectric materials for multifunctional applications.

preprint2022arXiv

Structural reconstruction and anisotropic conductance in $4f$-ferromagnetic monolayer

Two-dimensional magnets are promising for nanoscale spintronic applications. Currently, most available candidates are based on $3d$ transition metal compounds, with hexagonal or honeycomb lattice geometry. Here, a GdCl$_3$ monolayer with $4f$ moments is theoretically studied, which can be exfoliated from its existing bulk. Its orthorhombic structure and hendecahedral ion cages are unique in two-dimensional. Furthermore, a significant structural reconstruction is caused by the implantation of Li atoms into its interstitial position, which also lead to ferromagnetism via a double-exchange-like process. Its highly anisotropic conductance may be peculiarly useful for nanoelectronics.

preprint2022arXiv

Two-dimensional ferroelectricity induced by octahedral rotation distortion in perovskite oxides

Two-dimensional (2D) ferroelectricity has attracted extensive attention since its discovery in the monolayers of van der Waals materials. Here we show that 2D ferroelectricity induced by octahedral rotation distortion is widely present in the perovskite bilayer system through first-principles calculations. The perovskite tolerance factor plays a crucial role in the lattice dynamics and ground-state structure of the perovskite monolayers and bilayers, thus providing an important indicator for screening this hybrid improper ferroelectricity. Generally, the ferroelectric switching via an orthorhombic twin state has the lowest energy barrier. Epitaxial strain can effectively tune the ferroelectric polarization and ferroelectric switching by changing the amplitude of octahedral rotation and tilt distortion. The increasing compressive strain causes a polar to nonpolar phase transition by suppressing the tilt distortion. The cooperative effect of octahedral distortion at the interface with the substrate can reduce the energy barrier of the reversing rotation mode and can even change the lowest-energy ferroelectric switching path.

preprint2022arXiv

Vector vorticity of skyrmionic texture: an internal degree of freedom tunable by magnetic field

Different from the skyrmion driven by the Dzyaloshinskii-Moriya interaction in non-centrosymmetric materials, the skyrmionic texture in centrosymmetric magnet may possess the extra internal degrees of freedom, which greatly enrich its morphologies, imply the continuous deformation allowed by topological protection, and enable flexible tunability and potential functionality. To describe the internal degree of freedom to full extent, the conventional integer-valued scalar vorticity is extended into a vector vorticity with continuous rotation allowed. The further simplified vorticity angle, together with helicity angle, represents the whole rotation freedom of spin space. The centrosymmetric magnet with frustration provides a perfect platform for realizing a controllable manipulation on these internal degrees of freedom, where the magnetic field can be applied to tune vorticity continuously in both crystal and isolated forms of skyrmionic texture, and the helicity can be further controlled by electric field. Moreover, the simulation reveals the distinctive dynamic effects related to the vorticity modulation, namely, a straight motion can be generated by rotating magnetic field to tune vorticity, and the vorticity can also be controlled to modulate the dynamics induced by the spin polarized current.

preprint2021arXiv

Direct evidence for intermediate multiferroic phase in LiCuFe2(VO4)3

Magnetic susceptibility, specific heat, dielectric, and electric polarization of LiCuFe2(VO4)3 have been investigated. Two sequential antiferromagnetic transitions at TN1 ~ 9.95 K and TN2 ~ 8.17 K are observed under zero magnetic field. While a dielectric peak at TN1 is clearly identified, the measured pyroelectric current also exhibits a sharp peak at TN1, implying the magnetically relevant ferroelectricity. Interestingly, another pyroelectric peak around TN2 with opposite signal is observed, resulting in the disappearance of electric polarization below TN2. Besides, the electric polarization is significantly suppressed in response to external magnetic field, evidencing remarkable magnetoelectric effect. These results suggest the essential relevance of the magnetic structure with the ferroelectricity in LiCuFe2(VO4)3, deserving for further investigation of the underlying mechanism.

preprint2021arXiv

Incommensurate-commensurate magnetic phase transition in the double tungstate Li2Co(WO4)2

Magnetic susceptibility, specific heat, and neutron powder diffraction measurements have been performed on polycrystalline Li2Co(WO4)2 samples. Under zero magnetic field, two successive magnetic transitions at TN1 ~ 9.4 K and TN2 ~ 7.4 K are observed. The magnetic ordering temperatures gradually decrease as the magnetic field increases. Neutron diffraction reveals that Li2Co(WO4)2 enters an incommensurate magnetic state with a temperature dependent k between TN1 and TN2. The magnetic propagation vector locks-in to a commensurate value k = (1/2, 1/4, 1/4) below TN2. The antiferromagnetic structure is refined at 1.7 K with Co2+ magnetic moment 2.8(1) uB, consistent with our first-principles calculations.

preprint2020arXiv

Antiferromagnetism of Double Molybdate LiFe(MoO$_4$)$_2$

The magnetic properties of the spin-5/2 double molybdate LiFe(MoO$_4$)$_2$ have been characterized by heat capacity, magnetic susceptibility, and neutron powder diffraction techniques. Unlike the multiferroic system LiFe(MoO$_4$)$_2$ which exhibits two successive magnetic transitions, LiFe(MoO$_4$)$_2$ undergoes only one antiferromagnetic transition at $T_N$ ~ 23.8 K. Its antiferromagnetic magnetic structure with the commensurate propagation vector k = (0, 0.5, 0) has been determined. Density functional theory calculations confirm the antiferromagnetic ground state and provide a numerical estimate of the relevant exchange coupling constants.

preprint2020arXiv

Controlling the helicity of magnetic skyrmions by electrical field in frustrated magnets

The skyrmions generated by frustration in centrosymmetric structures host extra internal degrees of freedom: vorticity and helicity, resulting in distinctive properties and potential functionality, which are not shared by the skyrmions stemming from the Dzyaloshinskii-Moriya interaction in noncentrosymmetric structures. The present work indicates that the magnetism-driven electric polarization carried by skyrmions provides a direct handle for tuning helicity. Especially for the in-plane magnetized skyrmions, the helicity can be continuously rotated and exactly picked by applying an external electric field for both skyrmions and antiskyrmions. The in-plane uniaxial anisotropy is beneficial to this manipulation.

preprint2020arXiv

Direct Visualization of Irreducible Ferrielectricity in Crystals

In solids, charge polarity can one-to-one correspond to spin polarity phenomenologically, e.g. ferroelectricity/ferromagnetism, antiferroelectricity/antiferromagnetism, and even dipole-vortex/magnetic-vortex, but ferrielectricity/ferrimagnetism kept telling a disparate story in microscopic level. Since the definition of a charge dipole involves more than one ion, there may be multiple choices for a dipole unit, which makes most ferrielectric orders equivalent to ferroelectric ones, i.e. this ferrielectricity is not necessary to be a real independent branch of polarity. In this work, by using the spherical aberration-corrected scanning transmission electron microscope, we visualize a nontrivial ferrielectric structural evolution in BaFe2Se3, in which the development of two polar sub-lattices is out-of-sync, for which we term it as irreducible ferrielectricity. Such irreducible ferrielectricity leads to a non-monotonic behavior for the temperature-dependent polarization, and even a compensation point in the ordered state. Our finding unambiguously distinguishes ferrielectrics from ferroelectrics in solids.

preprint2020arXiv

First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound (TaSe$_4$)$_2$I

Using {\it ab initio} density functional theory, we study the lattice phase transition of quasi-one-dimensional (TaSe$_4$)$_2$I. In the undistorted state, the strongly anisotropic semimetal band structure presents two non-equivalent Weyl points. In previous efforts, two possible Ta-tetramerization patterns were proposed to be associated with the low-temperature structure. Our phonon calculations indicate that the orthorhombic $F222$ CDW-I phase is the most likely ground state for this quasi-one-dimensional system. In addition, the monoclinic $C2$ CDW-II phase may also be stable according to the phonon dispersion spectrum. Since these two phases have very similar energies in our DFT calculations, both these Ta-tetramerization distortions likely compete or coexist at low temperatures. The semimetal to insulator transition is induced by a Fermi-surface-driven instability that supports the Peierls scenario, which affects the Weyl physics developed above $T_{\rm CDW}$. Furthermore, the spin-orbit coupling generates Rashba-like band splittings in the insulating CDW phases.

preprint2019arXiv

Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe$_2$Te$_3$

Since the discovery of pressure-induced superconductivity in the two-leg ladder system BaFe$_2X_3$ ($X$=S, Se), with the 3$d$ iron electronic density $n = 6$, the quasi-one-dimensional iron-based ladders have attracted considerable attention. Here, we use Density Functional Theory (DFT) to predict that the novel $n = 6$ iron ladder BaFe$_2$Te$_3$ could be stable with a similar crystal structure as BaFe$_2$Se$_3$. Our results also indicate that BaFe$_2$Te$_3$ will display the complex 2$\times$2 Block-type magnetic order. Due to the magnetic striction effects of this Block order, BaFe$_2$Te$_3$ should be a magnetic noncollinear ferrielectric system with a net polarization $0.31$ $μ$C/cm$^2$. Compared with the S- or Se-based iron ladders, the electrons of the Te-based ladders are more localized, implying that the degree of electronic correlation is enhanced for the Te case which may induce additional interesting properties. The physical and structural similarity with BaFe$_2$Se$_3$ also suggests that BaFe$_2$Te$_3$ could become superconducting under high pressure.

preprint2016arXiv

Block antiferromagnetism and possible ferroelectricity in KFe$_2$Se$_2$

Superconductors and multiferroics are two of the hottest branches in condensed matter physics. The connections between those two fields are fundamentally meaningful to unify the physical rules of correlated electrons. Recently, BaFe$_2$Se$_3$, was predicted to be multiferroic [Phys. Rev. Lett. 113, 187204 (2014)] due to its unique one-dimensional block-type antiferromagnetism. Here, another iron-selenide KFe$_2$Se$_2$, a parent state of iron-based superconductor, is predicted to be multiferroic. Its two-dimensional block-type antiferromagnetism can generate a moderate electric dipole for each Fe-Se layer via the Fe-Se-Fe exchange striction. Different stacking configurations of these magnetic blocks give closely proximate energies and thus the ground state of KFe$_2$Se$_2$ may be switchable between antiferroelectric and ferroelectric phases.

preprint2016arXiv

Electronic Structure and Stability of the CH3NH3PbBr3 (001) Surface

The energetics and the electronic structure of methylammonium lead bromine (CH3NH3PbBr3) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the CH3NH3Br-terminated (001) surface is energetically more favorable than the PbBr2-terminated (001) surface, under thermodynamic equilibrium conditions of bulk CH3NH3PbBr3. The electronic structure of each of these two different surface terminations retains some of the characteristics of the bulk, while new surface states are found near band edges which may affect the photovoltaic performance in the solar cells based on CH3NH3PbBr3. The calculated electron affinity of CH3NH3PbBr3 reveals a sizable difference for the two surface terminations, indicating a possibility of tuning the band offset between the halide perovskite and adjacent electrode with proper interface engineering.

preprint2016arXiv

Hexagonal phase stabilization and magnetic orders of multiferroic Lu$_{1-x}$Sc$_x$FeO$_3$

Hexagonal LuFeO$_3$ has drawn a lot of research attention due to its contentious room-temperature multiferroicity. Due to the unstability of hexagonal phase in the bulk form, most experimental studies focused on LuFeO$_3$ thin films which can be stabilized by strain using proper substrates. Here we report on the hexagonal phase stabilization, magnetism, and magnetoelectric coupling of bulk LuFeO$_3$ by partial Sc-substitution of Lu. First, our first-principles calculations show that the hexagonal structure can be stabilized by partial Sc substitution, while the multiferroic properties including the noncollinear magnetic order and geometric ferroelectricity remain robustly unaffected. Therefore, Lu$_{1-x}$Sc$_x$FeO$_3$ can act as a platform to check the multiferroicity of LuFeO$_3$ and related materials in the bulk form. Second, the magnetic characterizations on bulk Lu$_{1-x}$Sc$_x$FeO$_3$ demonstrate a magnetic anomaly (probable antiferromagnetic ordering) above room temperature, $\sim425-445$ K, followed by magnetic transitions in low temperatures ($\sim167-172$ K). In addition, a magnetoelectric response is observed in the low temperature region. Our study provides useful information on the multiferroic physics of hexagonal $R$FeO$_3$ and related systems.

preprint2016arXiv

Inversion of ferrimagnetic magnetization by ferroelectric switching via a novel magnetoelectric coupling

Although several multiferroic materials/heterostructures have been extensively studied, finding strong magnetoelectric couplings for the electric field control of the magnetization remains challenging. Here, a novel interfacial magnetoelectric coupling based on three components (ferroelectric dipole, magnetic moment, and antiferromagnetic order) is analytically formulated. As an extension of carrier-mediated magnetoelectricity, the new coupling is shown to induce an electric-magnetic hysteresis loop. Realizations employing BiFeO$_3$ bilayers grown along the [$111$] axis are proposed. Without involving magnetic phase transitions, the magnetization orientation can be switched by the carrier modulation driven by the field effect, as confirmed using first-principles calculations.

preprint2016arXiv

Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology

Multiferroics are those materials with more than one ferroic order, and magnetoelectricity refers to the mutual coupling between magnetism and electricity. The discipline of multiferroicity has never been so highly active as that in the first decade of the twenty-first century, and it has become one of the hottest disciplines of condensed matter physics and materials science. A series of milestones and steady progress in the past decade have enabled our understanding of multiferroic physics substantially comprehensive and profound, which is further pushing forward the research frontier of this exciting area. The availability of more multiferroic materials and improved magnetoelectric performance are approaching to make the applications within reach. While seminal review articles covering the major progress before 2010 are available, an updated review addressing the new achievements since that time becomes imperative. In this review, following a concise outline of the basic knowledge of multiferroicity and magnetoelectricity, we summarize the important research activities on multiferroics, especially magnetoelectricity and related physics in the last six years. We consider not only single-phase multiferroics but also multiferroic heterostructures. We address the physical mechanisms regarding magnetoelectric coupling so that the backbone of this divergent discipline can be highlighted. A series of issues on lattice symmetry, magnetic ordering, ferroelectricity generation, electromagnon excitations, multiferroic domain structure and domain wall dynamics, and interfacial coupling in multiferroic heterostructures, will be revisited in an updated framework of physics. In addition, several emergent phenomena and related physics, including magnetic skyrmions and generic topological structures associated with magnetoelectricity will be discussed.

preprint2016arXiv

Prediction of above $20$ K superconductivity of blue phosphorus bilayer with metal intercalations

First-principles calculations predicted monolayer blue phosphorus to be an alternative two-dimensional allotrope of phosphorus, like the recently discovered monolayer black phosphorus. Due to its unique crystalline and electronic structure, blue phosphorus may be a promising candidate as a BCS-superconductor after proper intercalation. In this study, using first-principles calculations, the favorable intercalation sites for some alkali metals and alkaline earths have been identified for Blue-P bilayer and the stacking configuration of bilayer is changed. Then the blue phosphorus bilayer transforms from a semiconductor to a metal due to the charge transfer from metal to phosphorus. Own to the strong electron-phonon coupling, isotropic superconducting state is induced and the calculated transition temperatures are $20.4$, $20.1$, and $14.4$K for Li-, Na-, and Mg-intercaltion, respectively, which is superior to other predicted or experimentally observed two-dimensional BCS-superconductors.

preprint2016arXiv

Single-photon stimulated four wave mixing at telecom band

Single-photon stimulated four wave mixing (StFWM) processes have great potential for photonic quantum information processing, compatible with optical communication technologies and integrated optoelectronics. In this paper, we demonstrate single-photon StFWM process in a piece of optical fiber, with seeded photons generated by spontaneous four wave mixing process (SpFWM). The effect of the single-photon StFWM is confirmed by time-resolved four-photon coincidence measurement and variation of four-photon coincidence counts under different seed-pump delays. According to the experiment results, the potential performance of quantum cloning machine based on the process is analyzed.

preprint2016arXiv

Strain enhanced superconductivity of Mo$X_2$ ($X$=S or Se) bilayers with Na intercalation

Mo$X_2$ ($X$=S or Se) is a semiconductor family with two-dimensional structure. And a recent calculation predicted the superconductivity in electron doped MoS$_2$ monolayer. In this work, the electronic structure and lattice dynamics of Mo$X_2$ bilayers with monolayer Na intercalated, have been calculated. According to the electron-phonon interaction, it is predicted that these bilayers can be transformed from indirect-gap semiconductors to a superconductors by Na intercalation. More interestingly, the biaxial tensile strain can significantly enhance the superconducting temperature up to $\sim10$ K in Na-intercalated MoS$_2$. In addition, the phonon mean free path at room-temperature is also greatly improved in Na intercalated MoSe$_2$, which is advantaged for related applications.

preprint2016arXiv

Synthesis, Optical, and Magnetic Properties of Ba$_2$Ni$_3$F$_{10}$ Nanowires

A low temperature hydrothermal route has been developed, and pure phase Ba$_2$Ni$_3$F$_{10}$ nanowires have been successfully prepared under the optimized conditions. Under the 325 nm excitation, the Ba$_2$Ni$_3$F$_{10}$ nanowires exhibit three emission bands with peak positions locating at 360 nm, 530 nm, and 700 nm, respectively. Combined with the first-principles calculations, the photoluminescence property can be explained by the electron transitions between the t2g and eg orbitals. Clear hysteresis loops observed below the temperature of 60 K demonstrates the weak ferromagnetism in Ba$_2$Ni$_3$F$_{10}$ nanowires, which has been attributed to the surface strain of nanowires. Exchange bias with blocking temperature of 55 K has been observed, which originates from the magnetization pinning under the cooling field due to antiferromagnetic core/weak ferromagnetic shell structure of Ba2Ni3F10 nanowires.

preprint2016arXiv

Topological end states in two-orbital double-exchange model for colossal magnetoresistive manganites

Manganites are famous mostly for the colossal magnetoresistive effect, which involves the phase separation between ferromagnetic phase and charge-ordered CE-type antiferromagnetic phases. Furthermore, manganites contain some typical magnetic ferroelectrics, e.g. E-type antiferromagnetic $o$-HoMnO$_3$. Here we re-examined these zigzag-winding antiferromagnetic phases (CE-type and E-type antiferromagnets) from the topological perspective. Our theoretical analysis proved that the E-type phase is a weak topological insulator belonging to the $\mathbb{Z}$ class. In momentum space, we classify the symmetries of this phase, and find the three symmetry operators for the chiral, particle-hole, and time-reversal symmetry. The CE-type phase can be described by the Duffin-Kemmer-Petiau algebra, implying that it is a new class of topological insulator and hence extends the existing classification. The corresponding topological end states are demonstrated via numerical calculations, which may implicate the experimental observed ferromagnetic edge states in manganite strips (Nat. Commun. 6, 6179 (2015)) and may play a crucial role in the colossal magnetoresistive effect.

preprint2015arXiv

Charge transfer and hybrid ferroelectricity in (YFeO$_{3}$)$_{n}$/(YTiO$_{3}$)$_{n}$ magnetic superlattices

Interfaces in oxide heterostructures always provide a fertile ground for emergent properties. Charge transfer from a high energy band to a low energy opponent is naturally expected, as occurring in semiconductor $p$-$n$ junctions. In this study, several exceptional physical phenomena have been predicted in (YFeO$_3$)$_n$/(YTiO$_3$)$_n$ superlattices. First, the charge transfer between these Mott insulators is in opposite to the intuitive band alignment scenario. Second, hybrid ferroelectricity with a moderate polarization is generated in the $n=2$ magnetic superlattice. Furthermore, the ferroelectric-type distortion can persist even if the ($AB$O$_3$)$_2$/($AB$'O$_3$)$_2$ system turns to be metallic, rending possible metallic ferroelectricity.

preprint2015arXiv

Dual gate control of bulk transport and magnetism in the spin-orbit insulator Sr2IrO4

The 5d iridates have been the subject of much recent attention due to the predictions of a large array of novel electronic phases driven by twisting strong spin-orbit coupling and Hubbard correlation. As a prototype, the single layered perovskite Sr2IrO4 was first revealed to host a Jeff=1/2 Mott insulating state. In this material, the approximate energy scale of a variety of interactions, involving spin-orbit coupling, magnetic exchange interaction, and the Mott gap, allows close coupling among the corresponding physical excitations, opening the possibility of cross control of the physical properties. Here, we experimentally demonstrate the effective gate control of both the transport and magnetism in a Sr2IrO4-based field effect transistor using an ionic liquid dielectric. This approach could go beyond the surface-limited field effect seen in conventional transistors, reflecting the unique aspect of the Jeff=1/2 state. The simultaneous modulation of conduction and magnetism confirms the proposed intimate coupling of charge, orbital, and spin degrees of freedom in this oxide. These phenomena are probably related to an enhanced deviation from the ideal Jeff=1/2 state due to the gate-promoted conduction. The present work would have important implications in modelling the unusual physics enabled by strong spin-orbit coupling, and provides a new route to explore those emergent quantum phases in iridates.

preprint2015arXiv

Electric-Dipole Effect of Defects on Energy Band Alignment of Rutile and Anatase TiO2

Titanium dioxide materials have been studied intensively and extensively due to photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic process in the composite system. There are basically two contradictory viewpoints about the alignment of these two TiO2 phases supported by respective experiments: 1) straddling type and 2) staggered type. In this work, our DFT plus U calculations find that the perfect rutile (110) and anatase (101) surfaces have the straddling type band alignment, whereas the surfaces with defects can turn the band alignment into the staggered type. The electric dipoles induced by defects are responsible for the reversal of band alignment. Thus the defects introduced during preparations and post-treatment processes of materials are probably the answer to above open question regarding the band alignment, which can be considered in real practice to tune the photocatalytic activity of materials.

preprint2015arXiv

Experimental observation of magnetoelectricity in spin ice Dy$_2$Ti$_2$O$_7$

The intrinsic noncollinear spin patterns in rare-earth pyrochlore are physically interesting, hosting many emergent properties, e.g. spin ice and monopole-type excitation. Recently, the magnetic monopole excitation of spin ice systems was predicted to be magnetoelectric active, while rare experimental works have directly confirmed this scenario. In this work, we performed systematic experimental investigation on the magnetoelectricity of Dy$_2$Ti$_2$O$_7$ by probing the ferroelectricity, spin dynamics, and dielectric behaviors. Two ferroelectric transitions at $T_{c1}$=25 K and $T_{c2}$=13 K have been observed. Remarkable magnetoelectric coupling is identified below the lower transition temperature, with a significant suppression of the electric polarization upon applied magnetic field. It is surprised that the lower ferroelectric transition temperature just coincides with the Ising-spin paramagnetic transition point, below which the quasi-particle-like monopoles are populated, indicating implicit correlation between electric dipoles and spin moments. The possible magnetoelectric mechanisms have also been discussed although a decent theory remains unavailable up to date. Our results will stimulate more investigations to explore multiferroicity in these spin ice systems and other frustrated magnets.

preprint2015arXiv

First-principles study of the relaxor ferroelectricity of Ba(Zr,Ti)O$_3$

Ba(Zr,Ti)O$_3$ is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO$_3$ and Ba(Zr,Ti)O$_3$ supercells have been studied. All possible ion configurations of BaZr$_{0.5}$Ti$_{0.5}$O$_3$ and BaZr$_{0.25}$Ti$_{0.75}$O$_3$ are constructed in a $2\times2\times2$ supercell. For the half-substituted case, divergence of ferroelectric properties has been found among these structures, which seriously depends on the arrangement of Ti and Zr ions. Thus our results provide a reasonable explanation to the relaxor behavior of Ba(Zr,Ti)O$_3$. In addition, a model based on the thermal statistics gives the averaged polarization for Ba(Zr,Ti)O$_3$, which depends on the temperature of synthesis. Our result is helpful to understand and tune the relaxor ferroelectricity of lead-free Ba(Zr,Ti)O$_3$.

preprint2015arXiv

Hexagonal Rare-Earth Manganites as Promising Photovoltaics and Light Polarizers

Ferroelectric materials possess a spontaneous electric polarization and may be utilized in various technological applications ranging from non-volatile memories to solar cells and light polarizers. Recently, hexagonal rare-earth manganites, h-RMnO$_3$ (R is a rare-earth ion) have attracted considerable interest due to their intricate multiferroic properties and improper ferroelectricity characterized by a sizable remnant polarization and high Curie temperature. Here, we demonstrate that these compounds can serve as very efficient photovoltaic materials and, in addition, possess remarkable optical anisotropy properties. Using first-principles methods based on density-functional theory and considering h-TbMnO$_3$ as a representative manganite, we predict a strong light absorption of this material in the solar spectrum range, resulting in the maximum light-to-electricity energy conversion efficiency up to 33%. We also predict an extraordinary optical linear dichroism and linear birefringence properties of h-TbMnO$_3$ in a broad range of optical frequencies. These results uncover the unexplored potential of hexagonal rare-earth manganites to serve as photovoltaics in solar cells and as absorptive and birefringent light polarizers.

preprint2015arXiv

Hydroxylation of Rutile TiO$_2$ (110) Surface Enhancing Its Reducing Power for Photocatalysis

Hydroxylation of the rutile TiO$_2$ (110) surface has attracted much attention as the excess unpaired electrons introduced by hydroxyls play a critical role in surface chemistry and photocatalysis process of this material. In this work, based on density functional theory calculations with the Hubbard U correction, the electronic structures of the hydroxylated TiO$_2$ (110) surfaces have been studied. One interesting effect is found that the hydroxylation can elevate band edges of TiO$_2$, and thus can enhance its reducing power for photocatalysis. The underlying physical mechanism for such shifts of the band edges are associated with the electric dipoles arising from the hydroxyl groups on the surface.

preprint2015arXiv

Improving photocatalytic activity of TiO$_2$ through reduction

The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It is found that defect states located in the forbidden band gap can enhance optical absorption. When the surface is highly reduced, the defect states approach the valence band. More importantly, defects induce a substantial up-shift of the conduction band edge, rendering the reduced surface stronger reducibility. The shifts of both conduction and valence band edges are due to the dipole moments created by these defects.

preprint2015arXiv

Long-distance temporal quantum ghost imaging over optical fibers

Since the first quantum ghost imaging (QGI) experiment in 1995, many QGI schemes have been put forward. However, the position-position or momentum-momentum correlation required in these QGI schemes cannot be distributed over optical fibers, which limits their large geographical applications. In this paper, we propose and demonstrate a scheme for long distance QGI utilizing frequency correlated photon pairs. In this scheme, the frequency correlation is transformed to the correlation between the illuminating position of one photon and the arrival time of the other photon, by which QGI can be realized in the time domain. Since frequency correlation can be preserved when the photon pairs are distributed over optical fibers, this scheme provides a way to realize long-distance QGI over large geographical scale. In the experiment, long distance QGI over 50 km optical fibers has been demonstrated.

preprint2015arXiv

Magnetoelectricity coupled exchange bias in BaMnF$_4$

Multiferroic BaMnF$_4$ powder were prepared by hydrothermal method. Hysteretic field dependent magnetization curve at 5 K confirms the weak ferromagnetism aroused from the canted antiferromagnetic spins by magnetoelectric coupling. The blocking temperature of 65 K for exchange bias coincides well with the peak at 65 K in the zero-field cooled temperature-dependent magnetization curve, which has been assigned to the onset temperature of two-dimensional antiferromagnetism. An upturn kink of exchange field and coercivity with decreasing temperature was observed from 40 K to 20 K, which is consistent with the two-dimensional to three-dimensional antiferromagnetic transition at Néel temperature (~26 K). In contrast to the conventional mechanism of magnetization pinned by interfacial exchange coupling in multiphases, the exchange bias in BaMnF$_4$ is argued to be a bulk effect in single phase, due to the magnetization pinned by the polarization through magnetoelectric coupling.

preprint2015arXiv

Orientation-dependent ferroelectricity of strained PbTiO$_3$ films

PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the conventional [$001$]-orientated films. There are few studies on PbTiO$_3$ films grown along other crystalline axes. In this study, a first-principles calculation was performed to compute the polarization of PbTiO$_3$ films strained by SrTiO$_3$ and LaAlO$_3$ substrates. Our results show that the polarization of PbTiO$_3$ films strongly depends on the growth orientation as well as the monoclinic angles. Further, it is suggested that the ferroelectricity of PbTiO$_3$ mainly depends on the tetragonality of the lattice, instead of the simple strain.

preprint2015arXiv

Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: a first-principles study on Y$_{0.5}$La$_{0.5}$TiO$_3$

Titanates with the perovskite structure, including ferroelectrics (e.g., BaTiO$_3$) and ferromagnetic ones (e.g., YTiO$_3$), are important functional materials. Recent theoretical studies predicted multiferroic states in strained EuTiO$_3$ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted LaTiO3. Our results reveal that the magnetism of Y$_{0.5}$La$_{0.5}$TiO$_3$ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $μ_{\rm B}$/Ti. Furthermore, some configurations of Y$_{0.5}$La$_{0.5}$TiO$_3$ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real Y$_{0.5}$La$_{0.5}$TiO3 material with random A-site ions may exhibit interesting relaxor behaviors.

preprint2015arXiv

Strain Doping: Reversible Single-Axis Control of a Complex Oxide Lattice via Helium Implantation

We report on the use of helium ion implantation to independently control the out-of-plane lattice constant in epitaxial La0.7Sr0.3MnO3 thin films without changing the in-plane lattice constants. The process is reversible by a vacuum anneal. Resistance and magnetization measurements show that even a small increase in the out-of-plane lattice constant of less than 1% can shift the metal-insulator transition and Curie temperatures by more than 100 °C. Unlike conventional epitaxy-based strain tuning methods which are constrained not only by the Poisson effect but by the limited set of available substrates, the present study shows that strain can be independently and continuously controlled along a single axis. This permits novel control over orbital populations through Jahn-Teller effects, as shown by Monte Carlo simulations on a double-exchange model. The ability to reversibly control a single lattice parameter substantially broadens the phase space for experimental exploration of predictive models and leads to new possibilities for control over materials' functional properties.

preprint2015arXiv

Strong room-temperature blue-violet photoluminescence of multiferroic BaMnF$_4$

BaMnF$_4$ microsheets have been prepared by hydrothermal method. Strong room-temperature blue-violet photoluminescence has been observed (absolute luminescence quantum yield 67%), with two peaks located at 385 nm and 410 nm, respectively. More interestingly, photon self-absorption phenomenon has been observed, leading to unusual abrupt drop of luminescence intensity at wavelength of 400 nm. To understand the underlying mechanism of such emitting, the electronic structure of BaMnF$_4$ has been studied by first principles calculations. The observed two peaks are attributed to electrons' transitions between the upper-Hubbard bands of Mn's $t_{2g}$ orbitals and the lower-Hubbard bands of Mn's $e_g$ orbitals. Those Mott gap mediated d-d orbital transitions may provide additional degrees of freedom to tune the photon generation and absorption in ferroelectrics.

preprint2015arXiv

Topological magnetic phase in LaMnO$_3$ (111) bilayer

Candidates for correlated topological insulators, originated from the spin-orbit coupling as well as Hubbard type correlation, are expected in the ($111$) bilayer of perovskite-structural transition-metal oxides. Based on the first-principles calculation and tight-binding model, the electronic structure of a LaMnO$_3$ ($111$) bilayer sandwiched in LaScO$_3$ barriers has been investigated. For the ideal undistorted perovskite structure, the Fermi energy of LaMnO$_3$ ($111$) bilayer just stays at the Dirac point, rendering a semi-metal (graphene-like) which is also a half-metal (different from graphene nor previous studied LaNiO$_3$ ($111$) bilayer). The Dirac cone can be opened by the spin-orbit coupling, giving rise to nontrivial topological bands corresponding to the (quantized) anomalous Hall effect. For the realistic orthorhombic distorted lattice, the Dirac point moves with increasing Hubbard repulsion (or equivalent Jahn-Teller distortion). Finally, a Mott gap opens, establishing a phase boundary between the Mott insulator and topological magnetic insulator. Our calculation finds that the gap opened by spin-orbit coupling is much smaller in the orthorhombic distorted lattice ($\sim$$1.7$ meV) than the undistorted one ($\sim$$11$ meV). Therefore, to suppress the lattice distortion can be helpful to enhance the robustness of topological phase in perovskite ($111$) bilayers.

preprint2014arXiv

BaFe$_2$Se$_3$: a high $T_{\rm C}$ magnetic multiferroic with large ferrielectric polarization

The iron-selenides are important because of their superconducting properties. Here, an unexpected phenomenon is predicted to occur in an iron-selenide compound with a quasi-one-dimensional ladder geometry: BaFe$_2$Se$_3$ should be a magnetic ferrielectric system, driven by its magnetic block order via exchange striction. A robust performance (high $T_{\rm C}$ and large polarization) is expected. Different from most multiferroics, BaFe$_2$Se$_3$ is ferrielectric, with a polarization that mostly cancels between ladders. However, its strong magnetostriction still produces a net polarization that is large ($\sim$$0.1$ $μ$C/cm$^2$) as compared with most magnetic multiferroics. Its fully ferroelectric state, with energy only slightly higher than the ferrielectric, has a giant improper polarization $\sim$$2-3$ $μ$C/cm$^2$.

preprint2014arXiv

Ferroelectric Control of Magnetism and Transport in Oxide Heterostructures

Magnetism and transport are two key functional ingredients in modern electronic devices. In oxide heterostructures, ferroelectricity can provide a new route to control these two properties via electrical operations, which is scientifically interesting and technologically important. In this Brief Review, we will introduce recent progresses on this fast developing research field. Several subtopics will be covered. First, the ferroelectric polarization tuning of interfacial magnetism will be introduced, which includes the tuning of magnetization, easy axis, magnetic phases, as well as exchange bias. Second, the ferroelectric polarization tuning of transverse and tunneling transport will be reviewed.

preprint2014arXiv

Magnetism and electronic structure of ($001$)- and ($111$)-oriented LaTiO$_3$ bilayers sandwiched in LaScO$_3$ barriers

In this study, the magnetism and electronic structure of LaTiO$_3$ bilayers along both the ($001$) and ($111$) orientations are calculated using the density functional theory. The band insulator LaScO$_3$ is chosen as the barrier layer and substrate to obtain the isolating LaTiO$_3$ bilayer. For both the ($001$)- and ($111$)-oriented cases, LaTiO$_3$ demonstrates the G-type antiferromagnetism as the ground state, similar to the bulk material. However, the electronic structure is significantly changed. The occupied bands of Ti are much narrower in the ($111$) case, giving a nearly flat band. As a result, the exchange coupling between nearest-neighbor Ti ions are reformed in these superlattices, which will affect the Néel temperature significantly.

preprint2014arXiv

Orientation-dependent magnetism and orbital structure of strained YTiO$_3$ films on LaAlO$_3$ substrates

The strain tuned magnetism of YTiO$_3$ film grown on the LaAlO$_3$ ($110$) substrate is studied by the method of the first principles, and compared with that of the ($001$)-oriented one. The obtained magnetism is totally different, which is ferromagnetic for the film on the ($110$) substrate but A-type antiferromagnetic on the ($001$) one. This orientation-dependent magnetism is attributed to the subtle orbital ordering of YTiO$_3$ film. The $d_{xz}$/$d_{yz}$-type orbital ordering is predominant for the ($001$) one, but for the ($110$) case, the $d_{xy}$ orbital is mostly occupied plus a few contribution from the $d_{xz}$/$d_{yz}$ orbital. Moreover, the lattice mismatch is modest for the ($110$) case but more serious for the ($001$) one, which is also responsible for this contrasting magnetism.

preprint2014arXiv

Strain driven sequential magnetic transitions in strained GdTiO3 on compressive substrates: a first-principles study

The compressive strain effects on the magnetic ground state and electronic structure of strained GdTiO 3 have been studied by the first-principles method. Different from the congeneric YTiO3 and LaTiO3 cases both of which becomes the A-type antiferromagnetism on the (001) LaAlO3 substrate despite their contrastive magnetism, the ground state of strained GdTiO3 on the LaAlO3 substrate changes from the original ferromagnetism to G-type antiferromagnetim, instead of the A-type one although Gd 3+ is between Y3+ and La3+. Only when the in-plane compressive strain is large enough, e.g. on the (001) YAlO3 substrate, the ground state finally becomes the A-type one. The band structure calculation shows that these compressive strained GdTiO3 remain insulating, although the band gap changes a little in these strained GdTiO3.

preprint2014arXiv

Testing the Monte Carlo - Mean Field approximation in the one-band Hubbard model

The canonical one-band Hubbard model is studied using a computational method that mixes the Monte Carlo procedure with the mean field approximation. This technique allows us to incorporate thermal fluctuations and the development of short-range magnetic order above ordering temperatures, contrary to the crude finite-temperature Hartree-Fock approximation, which incorrectly predicts a Néel temperature $T_N$ that grows linearly with the Hubbard $U/t$. The effective model studied here contains quantum and classical degrees of freedom. It thus belongs to the "spin fermion" model family widely employed in other contexts. Using exact diagonalization, supplemented by the traveling cluster approximation, for the fermionic sector, and classical Monte Carlo for the classical fields, the Hubbard $U/t$ vs. temperature $T/t$ phase diagram is studied employing large three and two dimensional clusters. We demonstrate that the method is capable of capturing the formation of local moments in the normal state without long-range order, the non-monotonicity of $T_N$ with increasing $U/t$, the development of gaps and pseudogaps in the density of states, and the two-peak structure in the specific heat. Extensive comparisons with determinant quantum Monte Carlo results suggest that the present approach is qualitatively, and often quantitatively, accurate, particularly at intermediate and high temperatures. Finally, we study the Hubbard model including plaquette diagonal hopping (i.e. the $t-t^\prime$ Hubbard model) in two dimensions and show that our approach allows us to study low temperature properties where determinant quantum Monte Carlo fails due to the fermion sign problem. Future applications of this method include multi-orbital Hubbard models such as those needed for iron-based superconductors.

preprint2013arXiv

A polarization maintaining scheme for 1.5 μm polarization entangled photon pair generation in optical fibers

In this paper, the generation of polarization entangled photon pairs at 1.5 μm is experimentally demonstrated utilizing a polarization maintaining all-fiber loop, consisting of a piece of commercial polarization maintaining fiber and a polarization beam splitter/combiner with polarization maintaining fiber pigtails. A quantum state tomography measurement is performed to analyze the entanglement characteristic of the generated quantum state. In the experiment, a polarization entangled Bell state is generated with a entanglement fidelity of 0.97+/-0.03 and a purity of 0.94+/-0.03 demonstrating that the proposed scheme can realize polarization entangled photon pair generation with polarization maintaining property which is desired in applications of quantum communication and quantum information.

preprint2013arXiv

Electrophoretic-like gating used to control metal-insulator transitions in electronically phase separated manganite wires

Electronically phase separated manganite wires are found to exhibit controllable metal-insulator transitions under local electric fields. The switching characteristics are shown to be fully reversible, polarity independent, and highly resistant to thermal breakdown caused by repeated cycling. It is further demonstrated that multiple discrete resistive states can be accessed in a single wire. The results conform to a phenomenological model in which the inherent nanoscale insulating and metallic domains are rearranged through electrophoretic-like processes to open and close percolation channels.

preprint2013arXiv

First Principles Study of the Magnetic Properties of LaOMnAs

Recent experiments reported giant magnetoresistance at room temperature in LaOMnAs. Here a density functional theory calculation is performed to investigate magnetic properties of LaOMnAs. The ground state is found to be the G-type antiferromagnetic order within the $ab$ plane but coupled ferromagnetically between planes, in agreement with recent neutron investigations. The electronic band structures suggest an insulating state which is driven by the particular G-type magnetic order, while a metallic state accompanies the ferromagnetic order. This relation between magnetism and conductance may be helpful to qualitatively understand the giant magnetoresistance effects.

preprint2013arXiv

Full Control of Magnetism in Manganite Bilayer by Ferroelectric Polarization

An oxide heterostructure made of manganite bilayers and ferroelectric perovskites is predicted to lead to the full control of magnetism when switching the ferroelectric polarizations. By using asymmetric polar interfaces in the superlattices, more electrons occupy the Mn layer at the $n$-type interface side than at the $p$-type side. This charge disproportionation can be enhanced or suppressed by the ferroelectric polarization. Quantum model and density functional theory calculations reach the same conclusion: a ferromagnetic-ferrimagnetic phase transition with maximal change $>90%$ of the total magnetization can be achieved by switching the polarization's direction. This function is robust and provides full control of the magnetization's magnitude, not only its direction, via electrical methods.

preprint2013arXiv

Magnetic orders of LaTiO$_3$ under epitaxial strain: a first-principles study

Perovskite LaTiO$_3$ bulk is a typical Mott-insulator with G-type antiferromagnetic order. In this work, the biaxial strain effects on the ground magnetic order of LaTiO$_3$ films grown on various substrates have been studied. For the compressive strain, LaTiO$_3$ films grown on LaAlO$_3$, LaGaO$_3$, and SrTiO$_3$ substrates undergo a phase transition from the original G-type antiferromagnet to A-type antiferromagnet. The underlying physical mechanisms are the lattice distortions tunned by strain. While for the tensile strain, the BaTiO$_3$ and LaScO$_3$ substrates have been tested, which show a tendency to transit the LaTiO$_3$ to the C-type antiferromagnet. Furthermore, our calculations find that the magnetic transitions under epitaxial strain do not change the insulating fact of LaTiO$_3$.

preprint2013arXiv

Quantum-Confinement-Induced Magnetism in LaNiO$_3$-LaMnO$_3$ Superlattices

The emergence of magnetic reconstructions at the interfaces of oxide heterostructures are often explained via subtle modifications in the electronic densities, exchange couplings, or strain. Here an additional possible route for induced magnetism is studied in the context of the (LaNiO$_3$)$_n$/(LaMnO$_3$)$_n$ superlattices using a hybrid tight-binding model. In the LaNiO$_3$ region, the induced magnetizations decouple from the intensity of charge leakage from Mn to Ni, but originate from the spin-filtered quantum confinement present in these nanostructures. In general, the induced magnetization is the largest for the (111)-stacking and the weakest for the (001)-stacking superlattices, results compatible with the exchange bias effects reported by Gibert et al. Nat. Mater. 11, 195 (2012).

preprint2013arXiv

Tunneling Electroresistance Induced by Interfacial Phase Transitions in Ultrathin Oxide Heterostructures

The ferroelectric (FE) control of electronic transport is one of the emerging technologies in oxide heterostructures. Many previous studies in FE tunnel junctions (FTJs) exploited solely the differences in the electrostatic potential across the FTJs that are induced by changes in the FE polarization direction. Here, we show that in practice the junction current ratios between the two polarization states can be further enhanced by the electrostatic modification in the correlated electron oxide electrodes, and that FTJs with nanometer thin layers can effectively produce a considerably large electroresistance ratio at room temperature. To understand these surprising results, we employed an additional control parameter, which is related to the crossing of electronic and magnetic phase boundaries of the correlated electron oxide. The FE-induced phase modulation at the heterointerface ultimately results in an enhanced electroresistance effect. Our study highlights that the strong coupling between degrees of freedom across heterointerfaces could yield versatile and novel applications in oxide electronics.

preprint2012arXiv

Giant Ferroelectric Polarization of CaMn7O12 Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction

By extending our general spin-current model to non-centrosymmetric spin dimers and performing density functional calculations, we investigate the causes for the helical magnetic order and the origin of the giant ferroelectric polarization of CaMn7O12. The giant ferroelectric polarization is proposed to be caused by the symmetric exchange striction due to the canting of the Mn4+ spin arising from its strong Dzyaloshinskii-Moriya (DM) interaction. Our study suggests that CaMn7O12 may exhibit a novel magnetoelectric coupling mechanism in which the magnitude of the polarization is governed by the exchange striction, but the direction of the polarization by the chirality of the helical magnetic order.

preprint2012arXiv

Magnetic and Orbital Order in ($R$MnO$_3$)$_n$/($A$MnO$_3$)$_{2n}$ Superlattices Studied via a Double-Exchange Model with Strain

The two-orbital double-exchange model is employed for the study of the magnetic and orbital orders in ($R$MnO$_3$)$_n$/($A$MnO$_3$)$_{2n}$ ($R$: rare earths; $A$: alkaline earths) superlattices. The A-type antiferromagnetic order is observed in a broad region of parameter space for the case of SrTiO$_3$ as substrate, in agreement with recent experiments and first-principles calculations using these superlattices. In addition, also a C-type antiferromagnetic state is predicted to be stabilized when using substrates like LaAlO$_3$ with smaller lattice constants than SrTiO$_3$, again in agreement with first principles results. The physical mechanism for the stabilization of the A- and C- magnetic transitions is driven by the orbital splitting of the $x^2-y^2$ and $3z^2-r^2$ orbitals. This splitting is induced by the $Q_3$ mode of Jahn-Teller distortions created by the strain induced by the substrates. In addition to the special example of (LaMnO$_3$)$_n$/(SrMnO$_3$)$_{2n}$, our phase diagrams can be valuable for the case where the superlattices are prepared employing narrow bandwidth manganites. In particular, several non-homogenous magnetic profiles are predicted to occur in narrow bandwidth superlattices, highlighting the importance of carrying out investigations in this mostly unexplored area of research.

preprint2012arXiv

Recent Progress of Multiferroic Perovskite Manganites

Many multiferroic materials, with various chemical compositions and crystal structures, have been discovered in the past years. Among these multiferroics, some perovskite manganites with ferroelectricity driven by magnetic orders are of particular interest. In these multiferroic perovskite manganites, not only their multiferroic properties are quite prominent, but also the involved physical mechanisms are very plenty and representative. In this Brief Review, we will introduce some recent theoretical and experimental progress on multiferroic manganites.

preprint2012arXiv

Strain-engineered magnetic order in (LaMnO$_{3}$)$_n$/(SrMnO$_{3}$)$_{2n}$ superlattices

Using first-principles calculations based on the density functional theory, we show a strong strain dependence of magnetic order in (LaMnO$_{3}$)$_n$/(SrMnO$_{3}$)$_{2n}$ (001) superlattices with $n=1,2$. The epitaxial strain lifts the degeneracy of Mn $e_{g}$ orbitals, thus inducing an inherent orbital order, which in turn strongly affects the ferromagnetic double exchange of itinerant $e_{g}$ electrons, competing with the antiferromagnetic superexchange of localized $t_{2g}$ electrons. For the case of tensile strain induced by SrTiO$_3$ (001) substrate, we find that the ground state is A-type antiferromagnetic and $d_{x^2-y^2}$ orbital ordered, which is in excellent agreement with recent experiments [S. J. May {\it et al.}, Nature Materials {\bf 8}, 892 (2009)]. Instead, for the case of compressive strain induced by LaAlO$_3$ (001) substrate, we predict that the ground state is C-type antiferromagnetic and $d_{3z^2-r^2}$ orbital ordered.

preprint2011arXiv

Ab Initio Study of the Intrinsic Exchange Bias at the SrRuO$_3$/SrMnO$_3$ Interface

In a recent publication (S. Dong et al., Phys. Rev. Lett.103, 127201 (2009)), two (related) mechanisms were proposed to understand the intrinsic exchange bias present in oxides heterostructures involving G-type antiferromagnetic perovskites. The first mechanism is driven by the Dzyaloshinskii-Moriya interaction, which is a spin-orbit coupling effect. The second is induced by the ferroelectric polarization, and it is only active in heterostructures involving multiferroics. Using the SrRuO$_3$/SrMnO$_3$ superlattice as a model system, density-functional calculations are here performed to verify the two proposals. This proof-of-principle calculation provides convincing evidence that qualitatively supports both proposals.

preprint2011arXiv

Block Antiferromagnetism and Checkerboard Charge Ordering in Alkali-doped Iron Selenides $R$$_{1-x}$Fe$_{2-y}$Se$_2$

By performing first-principles electronic structure calculations and analyzing effective magnetic model of alkali-doped iron selenides, we show that the materials without iron vacancies should approach a novel checkerboard phase in which each four Fe sites group together in tetragonal structure. The checkerboard phase is the ground state with a block antiferromagnetic (AFM) order and a small charge density wave order in the absence of superconductivity. Both of them can also coexist with superconductivity. The results explain mysterious $2\times 2$ ordered patterns and hidden orders observed in various different experiments, clarify the missing link between AFM and superconducting phases, suggest that the block-AFM state is the parent state, and unify the understanding of various observed phases in alkali-doped iron selenides.

preprint2011arXiv

Emergent dimensional reduction of the spin sector in a model for narrow-band manganites

The widely used Double-Exchange model for manganites is shown to support various "striped" phases at filling fractions 1/n (n=3, 4, 5...), in the previously unexplored regime of narrow bandwidth and small Jahn-Teller coupling. Working in two dimensions, our main result is that these stripes can be individually spin flipped without a physically relevant change in the energy, i.e., we find a large groundstate manifold with nearly degenerate energies. The two-dimensional spin system thus displays an unexpected dynamically generated dimensional reduction into decoupled one-dimensional stripes, even though the electronic states remain two-dimensional. Relations of our results with recent literature addressing compass models in quantum computing are discussed.

preprint2011arXiv

Microscopic model for the ferroelectric field effect in oxide heterostructures

A microscopic model Hamiltonian for the ferroelectric field effect is introduced for the study of oxide heterostructures with ferroelectric components. The long-range Coulomb interaction is incorporated as an electrostatic potential, solved self-consistently together with the charge distribution. A generic double-exchange system is used as the conducting channel, epitaxially attached to the ferroelectric gate. The observed ferroelectric screening effect, namely the charge accumulation/depletion near the interface, is shown to drive interfacial phase transitions that give rise to robust magnetoelectric responses and bipolar resistive switching, in qualitative agreement with previous density functional theory calculations. The model can be easily adapted to other materials by modifying the Hamiltonian of the conducting channel, and it is useful in simulating ferroelectric field effect devices particularly those involving strongly correlated electronic components where ab-initio techniques are difficult to apply.

preprint2011arXiv

Multiferroic Properties of CaMn$_7$O$_{12}$

We report that CaMn$_7$O$_{12}$ is a new magnetic multiferroic material. The appearance of a ferroelectric polarization coinciding with the magnetic phase transition ($\sim90$ K) suggests the presence of ferroelectricity induced by magnetism, further confirmed by its strong magnetoelectric response. With respect to other known magnetic multiferroics, CaMn$_7$O$_{12}$ displays attractive multiferroic properties, such as a high ferroelectric critical temperature and large polarization. More importantly, these results open a new avenue to search for magnetic multiferroics in the catalogue of doped oxides.

preprint2010arXiv

Highly anisotropic resistivities in the double-exchange model for strained manganites

The highly anisotropic resistivities in strained manganites are theoretically studied using the two-orbital double-exchange model. At the nanoscale, the anisotropic double-exchange and Jahn-Teller distortions are found to be responsible for the robust anisotropic resistivities observed here via Monte Carlo simulations. An unbalanced in the population of orbitals caused by strain is responsible for these effects. In contrast, the anisotropic superexchange is found to be irrelevant to explain our results. Our model study suggests that highly anisotropic resistivities could be present in a wide range of strained manganites, even without (sub)micrometer-scale phase separation. In addition, our calculations also confirm the formation of anisotropic clusters in phase-separated manganites, which magnifies the anisotropic resistivities.

preprint2009arXiv

Double-exchange model study of multiferroic $R$MnO$_3$ perovskites

In this proceeding, recent theoretical investigations by the authors on the multiferroic $R$MnO$_3$ perovskites are briefly reviewed at first. Using the double-exchange model, the realistic spiral spin order in undoped manganites such as TbMnO$_3$ and DyMnO$_3$ is well reproduced by incorporating a weak next-nearest neighbor superexchange ($\sim10%$ of nearest neighbor superexchange) and moderate Jahn-Teller distortion. The phase transitions from the A-type antiferromagnet (as in LaMnO$_3$), to the spiral phase (as in TbMnO$_3$), and finally to the E-type antiferromagnet (as in HoMnO$_3$), with decreasing size of the $R$ ions, were also explained. Moreover, new results of phase diagram of the three-dimensional lattice are also included. The ferromagnetic tendency recently discovered in the LaMnO$_3$ and TbMnO$_3$ thin films is explained by considering the substrate stress. Finally, the relationship between our double-exchange model and a previously used $J_1$-$J_2$-$J_3$ model is further discussed from the perspective of spin wave excitations.

preprint2009arXiv

Electronic and Magnetic Properties of $\rm{RMnO}_3/\rm{AMnO}_3$ Heterostructures

In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the Poisson's equation. We find that the state stabilized near the interface of the heterostructure is similar to the state of the bulk compound $\rm{(R,A)MO}$ at electronic density close to 0.5. Depending on the bandwidth it will be a charge and orbital ordered CE state or an A-AF state with $x^2-y^2$ orbital order. Our results can explain some properties of long-period superlattices. As another interesting result, we find exotic intermediate states stabilized in between the interface and the bulk-like regimes of the heterostructure. For instance, a spin "canted CE" state and others. They may not have an analog in experimentally known bulk phase diagrams, but provide a natural interpolation between magnetically-ordered states that are stable in the bulk at different electronic densities.

preprint2009arXiv

Flux state and anomalous quantum Hall effect in square Kondo lattice

The anomalous Hall effect (AHE) around the flux state in square Kondo lattice is investigated. By introducing the lattice distortion and local chirality, the square Kondo lattice can break the parity symmetry and time reversal symmetry spontaneously, and thus generate a topological nontriviality in the band structure associated with the AHE. Moreover, a possible realization of this AHE in multiferroic TbMnO$_3$ is discussed.