Publications (112)
Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface
Yun Xie, Hai-Yuan Cao, Yang Zhou +3
A high-frequency optical phonon mode of SrTiO3 (STO) was found to assist the high-temperature superconductivity observed recently at the interface between monolayer FeSe and STO su…
Orbital Order Triggered Out-of-Plane Ferroelectricity in Magnetic Transition Metal di-halide Monolayers
Xiao-Feng Luo, Xu He, Rui Wang +2
Although multiferroics have undergone extensive examination for several decades, the occurrence of ferroelectricity induced by orbital order is only scarcely documented. In this st…
Origin of Polar Distortion in LiNbO3-type "Ferroelectric" Metals: Role of A-site Instability and Short-Range Interactions
Hongjun Xiang
Since conduction electrons of a metal screen effectively the local electric dipole moments, it was widely believed that the ferroelectric-like distortion cannot occur in metals. Re…
Switchable Altermagnetism via Spin-Induced Improper Polarization
Zhihao Dai, Michele Reticcioli, Wei Ren +2
Enabling reversible spin-splitting switching in stray-field-free altermagnets is promising for spintronic applications, but currently limited to a narrow class of polar materials.…
Topological-transition-driven Giant Enhancement of Second-harmonic Generation in Ferroelectric Bismuth Monolayer
Wen-Zheng Chen, Hongjun Xiang, Yusheng Hou
The interplay between band topology and light in condensed materials could unlock intriguing nonlinear optical phenomena, enabling modern photonic technologies such as quantum ligh…
Magnetoelectricity in Multiferroics: a Theoretical Perspective
Shuai Dong, Hongjun Xiang, Elbio Dagotto
The key physical property of multiferroic materials is the existence of a coupling between magnetism and polarization, i.e. magnetoelectricity. The origin and manifestations of mag…
Identifying Direct Bandgap Silicon Structures with High-throughput Search and Machine Learning Methods
Rui Wang, Hongyu Yu, Yang Zhong +1
Utilizations of silicon-based luminescent devices are restricted by the indirect-gap nature of diamond silicon. In this study, the high-throughput method is employed to expedite di…
Tangent-Plane Evidential Uncertainty in Active Learning for Magnetic Interatomic Potentials
Yang Cheng, Hongyu Yu, Hongjun Xiang
Magnetic interatomic potentials need to account for coupled lattice and spin degrees of freedom, yet constructing reliable training sets remains costly because noncollinear first-p…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Tunable spin textures in polar antiferromagnetic hybrid organic inorganic perovskites by electric and magnetic fields
Feng Lou, Teng Gu, Junyi Ji +3
The hybrid organic inorganic perovskites (HOIPs) have attracted much attention for their potential applications as novel optoelectronic devices. Remarkably, the Rashba band splitti…
Berezinskii-Kosterlitz-Thouless Phase in Two-dimensional Ferroelectrics
Changsong Xu, Yousra Nahas, Sergei Prokhorenko +2
The celebrated Berezinskii-Kosterlitz-Thouless (BKT) phase transition refers to a topological transition characterized, e.g., by the dissociation of vortex-antivortex pairs in two-…
Two-dimensional Topological Semimetals Protected by Symmorphic Symmetries
Wei Luo, Junyi Ji, Jinlian Lu +2
Two-dimensional (2D) band crossing semimetals (BCSMs) could be used to build a range of novel nanoscale devices such as superlenses and transistors. We find that symmorphic symmetr…
Design and theory of switchable linear magnetoelectricity by ferroelectricity in Type-I multiferroics
Hui-Min Zhang, Cheng-Ao Ji, Tong Zhu +5
We present a comprehensive theoretical investigation of magnetoelectric (ME) coupling mechanisms in 19 altermagnetic and 4 ferrimagnetic Type-I multiferroics using electronic band…
Linear versus nonlinear electro-optic effects in materials
Zhijun Jiang, Charles Paillard, Hongjun Xiang +1
Two schemes are proposed to compute the nonlinear electro-optic (EO) tensor for the first time. In the first scheme, we compute the linear EO tensor of the structure under a finite…
A Universal Spin-Orbit-Coupled Hamiltonian Model for Accelerated Quantum Material Discovery
Yang Zhong, Rui Wang, Xingao Gong +1
The accurate modeling of spin-orbit coupling (SOC) effects in diverse complex systems remains a significant challenge due to the high computational demands of density functional th…
Efficient construction of effective Hamiltonians with a hybrid machine learning method
Yang Cheng, Binhua Zhang, Xueyang Li +3
The effective Hamiltonian method is a powerful tool for simulating large-scale systems across a wide range of temperatures. However, previous methods for constructing effective Ham…
Electronically phase separated nano-network in antiferromagnetic insulating LaMnO3/PrMnO3/CaMnO3 tricolor superlattice
Qiang Li, Tian Miao, Huimin Zhang +15
Strongly correlated materials often exhibit an electronic phase separation (EPS) phenomena whose domain pattern is random in nature. The ability to control the spatial arrangement…
Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI and CrGeTe monolayers
Changsong Xu, Junsheng Feng, Hongjun Xiang +1
Magnetic anisotropy is crucially important for the stabilization of two-dimensional (2D) magnetism, which is rare in nature but highly desirable in spintronics and for advancing fu…
Efficient prediction of potential energy surface and physical properties with Kolmogorov-Arnold Networks
Rui Wang, Hongyu Yu, Yang Zhong +1
The application of machine learning methodologies for predicting properties within materials science has garnered significant attention. Among recent advancements, Kolmogorov-Arnol…
Two-Dimensional Organic-Inorganic Room-Temperature Multiferroic
Yali Yang, Junyi Ji, Junsheng Feng +3
Organic-inorganic multiferroics are promising for the next generation of electronic devices. To date, dozens of organic-inorganic multiferroics have been reported; however, most of…
Light-induced Magnetic Phase Transition in van der Waals Antiferromagnets
Jiabin Chen, Yang Li, Hongyu Yu +4
Based on a simple tight-binding model, we propose a general theory of light-induced magnetic phase transition (MPT) in antiferromagnets based on the general conclusion that the ban…
Magnetic Skyrmion State in Janus Monolayers of Chromium Trihalides Cr(I,X)3
Changsong Xu, Junsheng Feng, Hongjun Xiang +1
Magnetic skyrmions are nano-scale spin structures that are promising for ultra-dense memory and logic devices. Recent progresses in two-dimensional magnets encourage the idea to re…
Antiferromagnetic ground state with pair-checkboard order in FeSe
Hai-Yuan Cao, Shiyou Chen, Hongjun Xiang +1
Monolayer FeSe thin film grown on SrTiO_{3}(001) (STO) shows the sign of T_{c}> 77 K, which is higher than the T_{c}-record of 56 K for the bulk FeAs-based superconductors. However…
Computational studies on magnetism and ferroelectricity
Ke Xu, Junsheng Feng, Hongjun Xiang
Magnetics, ferroelectrics and multiferroics have attracted great attentions because they are not only extremely important for investigating fundamental physics, but also have impor…
General time-reversal equivariant neural network potential for magnetic materials
Hongyu Yu, Boyu Liu, Yang Zhong +5
This study introduces time-reversal E(3)-equivariant neural network and SpinGNN++ framework for constructing a comprehensive interatomic potential for magnetic systems, encompassin…
Intrinsic breakdown strength: theoretical derivation and first-principles calculations
Shixu Liu, Hongjun Xiang, Xin-Gao Gong +1
Intrinsic breakdown strength (F_bd), as the theoretical upper limit of electric field strength that a material can sustain, plays important roles in determining dielectric and safe…
Transferable Machine Learning Approach for Predicting Electronic Structures of Charged Defects
Yuxing Ma, Yang Zhong, Yu Hongyu +2
The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of de…
Symmetry Analysis of Magnetoelectric Coupling Effect in All Point Groups
Xinhai Tu, Di Wang, Hanjing Zhou +4
Symmetry analysis provides crucial insights into the magnetoelectric coupling effect in type-II multiferroics. In this Letter, we comprehensively investigate couplings between elec…
Two-Dimensional Hyperferroelectric Metals: a Different Route to Ferromagnetic-Ferroelectric Multiferroics
Wei Luo, Ke Xu, Hongjun Xiang
Recently, two-dimensional (2D) multiferroics have attracted numerous attention due to their fascinating properties and promising applications. Although the ferroelectric (FE)-ferro…
Multiferroic VHfO with Strain-Tunable Magnetism
Qisheng Yu, Tianyuan Zhu, Boyu Liu +2
The coexistence of ferroelectricity and magnetism in a single-phase oxide is rare because the electronic requirements for these two orders are often incompatible. Here, using first…
Evaluating Gilbert Damping in Magnetic Insulators from First Principles
Liangliang Hong, Changsong Xu, Hongjun Xiang
Magnetic damping has a significant impact on the performance of various magnetic and spintronic devices, making it a long-standing focus of research. The strength of magnetic dampi…
Convert widespread paraelectric perovskite to ferroelectrics
Hongwei Wang, Fujie Tang, Massimiliano Stengel +4
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non…
General First-Principles Approach to Crystals in Finite Magnetic Fields
Chengye Lü, Yingwei Chen, Yuzhi Wang +5
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and n…
Spin reorientation in the square-lattice antiferromagnets RMnAsO (R = Ce, Nd): Density functional analysis of the spin exchange interactions between the rare-earth and transition-metal ions
Changhoon Lee, Erjun Kan, Hongjun Xiang +4
The spin reorientation (SR) phenomenon of the square-lattice antiferromagnets RMnAsO (R = Ce, Nd) was investigated by analyzing the spin exchange interactions between the rare-eart…
Magnetic structure and ferroelectric polarization of MnWO4 investigated by density functional calculations and classical spin analysis
Chuan Tian, Changhoon Lee, Hongjun Xiang +4
The ordered magnetic states of MnWO4 at low temperatures were examined by evaluating the spin exchange interactions between the Mn2+ ions of MnWO4 on the basis of first principles…
Ultrahigh energy storage density in epitaxial AlN/ScN superlattices
Zhijun Jiang, Bin Xu, Hongjun Xiang +1
Dielectric and antiferroelectric materials are particularly promising for high-power energy-storage applications. However, relatively low energy density greatly hinders their usage…
Band splitting with vanishing spin polarizations in noncentrosymmetric crystals
Kai Liu, Wei Luo, Junyi Ji +3
The Dresselhaus and Rashba effects are well-known phenomena in solid-state physics, in which spin-orbit coupling (SOC) splits spin-up and spin-down energy bands of nonmagnetic non-…
Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films
Kai Liu, Jinlian Lu, Silvia Picozzi +2
Previous studies showed that, as ferroelectric films become thinner, their Curie temperature (Tc) and polarization below Tc both typically decrease. In contrast, a recent experimen…
Most spin-1/2 transition-metal ions do have single ion anisotropy
Jia Liu, Hyun-Joo Koo, Hongjun Xiang +2
The cause for the preferred spin orientation in magnetic systems containing spin-1/2 transition-metal ions was explored by studying the origin of the easy-plane anisotropy of the s…
Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice
Wei Luo, Hongjun Xiang
Two-dimensional (2D) topological insulators (TIs), also known as quantum spin Hall (QSH) insulators, are excellent candidates for coherent spin transport related applications becau…
Moiré Magnetic Exchange Interactions in Twisted Magnets
Baishun Yang, Yang Li, Hongjun Xiang +2
Besides moiré superlattice, twisting can also generate moiré magnetic exchange interactions (MMEIs) in van der Waals magnets. However, due to the extreme complexity and twist-ang…
Spin-Dependent Graph Neural Network Potential for Magnetic Materials
Hongyu Yu, Yang Zhong, Liangliang Hong +4
The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potenti…
Triple-Well Charge Density Wave Transition Driven by Cooperation between Peierls-like Effect and Antiferromagnetic Order in FeGe
Binhua Zhang, Junyi Ji, Changsong Xu +1
Kagome materials provide a promising platform to explore intriguing correlated phenomena including magnetism, charge density wave (CDW), and nontrivial band topology. Recently, a C…
Flat-band based ferromagnetic semiconducting state in the graphitic CN monolayer
Chaoyu He, Yujie Liao, Tao Ouyang +3
A new set of lattice-models based on the hexagonal super-cells of the well-known honeycomb lattice with single-hole defect (HL-D-1/2N) are proposed to real…
Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses
Elijah E. Gordon, Hongjun Xiang, Jürgen Köhler +1
The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 oct…
Discovery of Intrinsic Ferromagnetic Ferroelectricity in Transition Metal Halides Monolayer
Chengxi Huang, Yongping Du, Haiping Wu +3
The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as high-density multi-sta…
Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3
Yue-Yu Zhang, Shiyou Chen, Peng Xu +4
The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency ex…
Emergent spin-charge-orbital order in superconductor LaNiO
Binhua Zhang, Changsong Xu, Hongjun Xiang
The bilayer nickelate LaNiO (LNO) exhibits a remarkably high-temperature superconductivity of approximately 80 K under pressure, sparking considerable attentions. Howev…
Structural Evolution and Optoelectronic Applications of Multilayer Silicene
Zhi-Xin Guo, Yue-Yu Zhang, Hongjun Xiang +2
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far f…
Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
Zaizhou Xin, Yang Zhong, Xingao Gong +1
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we…
Realistic Spin Model for Multiferroic NiI
Xuanyi Li, Changsong Xu, Boyu Liu +3
A realistic first-principle-based spin Hamiltonian is constructed for the type-II multiferroic NiI, using a symmetry-adapted cluster expansion method. Besides single ion anisot…
What Is Armchair-Zigzag Grain Boundary Structure in Graphene?
Zheng-Lu Li, Hai-Yuan Cao, Ji-Hui Yang +4
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to searc…
A Fully Ab-Initio Spin-Lattice Dynamics Framework for Magnetic Materials
Xianxi Zhang, Hongyu Yu, Liangliang Hong +1
Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical…
General Theory for Ferroelectric Control of Spin Splitting in Collinear Antiferromagnets
Zhihao Dai, Yingwei Chen, Junyi Ji +2
Electrical control of magnetism is crucial for next-generation spintronics. While recent advances have demonstrated ferroelectric switching in two-dimensional magnets, a general de…
Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO3 Ultrathin Films
Jinlian Lu, Gong Chen, Wei Luo +3
Bulk LiOsO3 was experimentally identified as a "ferroelectric" metal where polar distortions coexist with metallicity [Shi et al., Nature Materials 12, 1024 (2013)]. It is generall…
Unexpected large thermal rectification in asymmetric grain boundary of graphene
Hai-Yuan Cao, Hongjun Xiang, Xin-Gao Gong
We have investigated the lattice thermal transport across the asymmetric tilt grain boundary between armchair and zigzag graphene by nonequilibrium molecular dynamics (NEMD). We ha…
Prediction of (TiO2)x(Cu2O)y Alloys for Photoelectrochemical Water Splitting
Heng-Rui Liu, Ji-Hui Yang, Yue-Yu Zhang +5
The formation of (TiO2)x(Cu2O)y solid-solutions are investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theor…
Moiré-Induced Magnetoelectricity in Twisted Bilayer NiI2
Haiyan Zhu, Hongyu Yu, Weiqin Zhu +3
Twisted magnetic van der Waals (vdW) materials offer a promising route for multiferroic engineering, yet modeling large-scale moiré superlattices remains challenging. Leveraging a…
Density functional theory analysis of the interplay between Jahn-Teller instability, uniaxial magnetism, spin arrangement, metal-metal interaction and spin-orbit coupling in Ca3CoMO6 (M = Co, Rh, Ir)
Yuemei Zhang, Erjun Kan, Hongjun Xiang +2
In the isostructural oxides Ca3CoMO6 (M = Co, Rh, Ir), the CoMO6 chains made up of face-sharing CoO6 trigonal prisms and MO6 octahedra are separated by Ca atoms. We analyzed the ma…
Ordered Semiconducting Nitrogen-Graphene Alloys
Hongjun Xiang, Bing Huang, Zhenyu Li +3
The interaction between substitutional nitrogen atoms in graphene is studied by performing first principles calculations. The nearest neighbor interaction between nitrogen dopants…
Effects of Kitaev Interaction on Magnetic Orders and Anisotropy
Lianchuang Li, Binhua Zhang, Zefeng Chen +2
We systematically investigate the effects of Kitaev interaction on magnetic orders and anisotropy in both triangular and honeycomb lattices. Our study highlights the critical role…
Si3AlP: A new promising material for solar cell absorber
Ji-Hui Yang, Yingteng Zhai, Hengrui Liu +3
First-principles calculations are performed to study the structural and optoelectronic properties of the newly synthesized nonisovalent and lattice-matched (Si2)0.6(AlP)0.4 alloy […
Efficient E(3)-equivariant framework for universal charge density prediction
Xiwen Li, Zaizhou Xin, Hongyu Yu +3
Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Gr…
Edge-based Tensor prediction via graph neural networks
Yang Zhong, Hongyu Yu, Xingao Gong +1
Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become…
"Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation
Hongjun Xiang, Erjun Kan, Su-Huai Wei +2
It is a challenge to synthesize graphene nanoribbons (GNRs) with narrow widths and smooth edges in large scale. Our first principles study on the hydrogenation of GNRs shows that t…
Unveiling the Origin of the Insulating Ferromagnetism in LaMnO3 Thin Film
Yusheng Hou, Hongjun Xiang, Xingao Gong
By combining genetic algorithm optimizations, first-principles calculations and the double-exchange model studies, we have unveiled that the exotic insulating ferromagnetism in LaM…
Role of Domain Walls on Imprint and Fatigue in HfO2-Based Ferroelectrics
Muting Xie, Hongyu Yu, Binhua Zhang +2
HfO2-based ferroelectric materials are promising for the next generation of memory devices, attracting significant attention. However, their potential applications are significantl…
Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method
Xinyu Luo, Jihui Yang, Hanyu Liu +6
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we pred…
Controlling doping in graphene through a SiC substrate: A first-principles study
Bing Huang, Hongjun Xiang, Su-Huai Wei
Controlling the type and density of charge carriers by doping is the key step for developing graphene electronics. However, direct doping of graphene is rather a challenge. Based o…
Hidden integer quantum ferroelectricity in chiral Tellurium
Wei Luo, Sihan Deng, Muting Xie +3
Ferroelectricity is a cornerstone of functional materials research, enabling diverse technologies from non-volatile memory to optoelectronics. Recently, type-I integer quantum ferr…
Switchable Ferroelectricity in Subnano Silicon Thin Films
Hongyu Yu, Shihan deng, Muting Xie +5
Recent advancements underscore the critical need to develop ferroelectric materials compatible with silicon. We systematically explore possible ferroelectric silicon quantum films…
Atomistic Origin of Diverse Charge Density Wave States in CsVSb
Binhua Zhang, Hengxin Tan, Binghai Yan +2
Kagome metals AV3Sb5 (A=K,Rb,or Cs) exhibit intriguing charge density wave (CDW) instabilities, which interplay with superconductivity and band topology. However, despite firm obse…
Generation of Pure Spin Current with Insulating Antiferromagnetic Materials
Yingwei Chen, Junyi Ji, Liangliang Hong +2
The generation of pure spin currents is critical for low-dissipation spintronic applications, yet existing methods relying on spin-orbit coupling or ferromagnetic interfaces face c…
Strain-induced bent domains in ferroelectric nitrides
Zhijun Jiang, Zhenlong Zhang, Charles Paillard +2
Ferroelectric nitrides have emerged as promising semiconductor materials for modern electronics. However, their domain structures and associated properties are basically unknown, d…
Complex Spin Hamiltonian Represented by Artificial Neural Network
Hongyu Yu, Changsong Xu, Feng Lou +4
The effective spin Hamiltonian method is widely adopted to simulate and understand the behavior of magnetism. However, the magnetic interactions of some systems, such as itinerant…
Deterministic and Efficient Switching of Sliding Ferroelectrics
Shihan Deng, Hongyu Yu, Junyi Ji +2
Recent studies highlight the scientific importance and broad application prospects of two-dimensional (2D) sliding ferroelectrics, which prevalently exhibit vertical polarization w…
Recent Advances in Unconventional Ferroelectrics and Multiferroics
Hongyu Yu, Junyi Ji, Wei Luo +2
Emerging ferroic materials may pave a new way to next-generation nanoelectronic and spintronic devices due to their interesting physical properties. Here, we systematically review…
Rethinking Scientific Discovery in the Agentic Era
Yining Zheng, Yuxin Wang, Jiahao Lu +27
Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate problem formulation, literature gro…
Towards Ultimate Memory with Single-Molecule Multiferroics
Yali Yang, Liangliang Hong, Laurent Bellaiche +1
The demand for high-density storage is urgent in the current era of data explosion. Recently, several single-molecule (-atom) magnets/ferroelectrics have been reported to be promis…
Magnetic Properties from the Viewpoints of Electronic Hamiltonian: Spin Exchange Parameters, Spin Orientation and Spin-Half Misconception
Myung-Hwan Whangbo, Hongjun Xiang
In this chapter we review the quantitative and qualitative aspects of describing the properties of magnetic solids on the basis of electronic Hamiltonian. We show that a spin Hamil…
Two Dimensional Phosphorus Oxides as Energy and Information Materials
Wei Luo, Hongjun Xiang
Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In th…
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids
Yang Zhong, Hongyu Yu, Mao Su +2
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices…
Unified definition of ferroelectricity
Wei Luo, Shihan Deng, Hongjun Xiang +1
Recent theoretical and experimental advances in quantum ferroelectrics suggest that ferroelectricity can also emerge in non-polar space group, highlighting the limitations of conve…
Physics-Informed Long-Range Coulomb Correction for Machine-learning Hamiltonians
Yang Zhong, Xiwen Li, Xingao Gong +1
Machine-learning electronic Hamiltonians achieve orders-of-magnitude speedups over density-functional theory, yet current models omit long-range Coulomb interactions that govern ph…
Origin of zigzag antiferromagnetic orders in XPS3 (X= Fe, Ni) monolayers
Ping Li, Xueyang Li, Junsheng Feng +3
Recently, two monolayer magnetic materials, i.e., FePS3 and NiPS3, have been successfully fabricated. Despite that they have the same atomic structure, the two monolayers exhibit d…
Layer and size dependence of thermal conductivity in multilayer graphene nanoribbons
Hai-Yuan Cao, Zhi-Xin Guo, Hongjun Xiang +1
Using non-equilibrium molecular dynamics method(NEMD), we have found that the thermal conductivity of multilayer graphene nanoribbons monotonously decreases with the increase of th…
Strength of Kitaev Interaction in NaCoSbO and NaNiBiO
Zefeng Chen, Binhua Zhang, Weiqin Zhu +5
Kitaev spin liquid is proposed to be promisingly realized in low spin-orbit coupling systems, represented by NaCoSbO and NaNiBiO. However, the existenc…
Understanding the Magnetic Puzzles of Double Perovskites A2FeOsO6 (A=Ca, Sr)
Yusheng Hou, Hongjun Xiang, Xingao Gong
Double perovskites Sr2FeOsO6 and Ca2FeOsO6 show puzzling magnetic properties, the former a low-temperature antiferromagnet while the later a high-temperature insulating ferrimagnet…
Machine learning Hamiltonian enables scalable and accurate defect calculations: The case of oxygen vacancies in amorphous SiO
Zhenxing Dai, Zhong Yang, Mingjue Ni +4
Point defects critically influence the properties of materials and devices, yet density functional theory (DFT) remains computationally demanding for defect supercell calculations.…
Capturing long-range interaction with reciprocal space neural network
Hongyu Yu, Liangliang Hong, Shiyou Chen +2
Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dy…
Pressure-induced charge orders and their coupling to magnetism in hexagonal multiferroic LuFe2O4
Fengliang Liu, Yiqing Hao, Jinyang Ni +13
Hexagonal LuFe2O4 is a promising charge-order (CO) driven multiferroic material with high charge and spin ordering temperatures. The coexisting charge and spin orders on Fe3+/Fe2+…
Universal Machine Learning Kohn-Sham Hamiltonian for Materials
Yang Zhong, Hongyu Yu, Jihui Yang +3
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persi…
Microscopic evidence of spin-driven multiferroicity and topological spin textures in monolayer NiI2
Haitao Wang, Tianxing Jiang, Weiyi Pan +12
In type II multiferroics, noncollinear spin textures are expected to induce electric polarization directly, leading to strong magnetoelectric coupling. Realizing such spin driven m…
Prediction of Silicon-Based Layered Structures for Optoelectronic Applications
Wei Luo, Yanming Ma, Xingao Gong +1
A method based on the particle swarm optimization (PSO) algorithm is presented to design quasi-two-dimensional (Q2D) materials. With this development, various single-layer and bi-l…
The interfacial effects on the spin density wave in FeSe/SrTiO3 thin film
Hai-Yuan Cao, Shiyong Tan, Hongjun Xiang +2
Recently, the signs of both superconducting transition temperature (Tc) beyond 60 K and spin density wave (SDW) have been observed in FeSe thin film on SrTiO3 (STO) substrate, whic…
First Principles Study of Adsorption of on Al Surface with Hybrid Functionals
Heng-Rui Liu, Hongjun Xiang, X. G. Gong
Adsorption of molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of molecule on the Al(111)…
Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2
Changsong Xu, Junsheng Feng, Mitsuaki Kawamura +6
Quantum spin liquids (QSLs) form an extremely unusual magnetic state in which the spins are highly correlated and fluctuate coherently down to the lowest temperatures, but without…
Accelerating the electronic-structure calculation of magnetic systems by equivariant neural networks
Yang Zhong, Binhua Zhang, Hongyu Yu +2
Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found…
Piezomagnetism-driven magnetoelectric coupling in altermagnetic multiferroic K3Cr2F7
Ying Zhou, Hui-Min Zhang, Cheng-Ao Ji +4
Ferroelectric control of altermagnetism in momentum space has been studied widely, while the control of magnetism in real space of altermagnets are still rare. We present a design…
Advancing Nonadiabatic Molecular Dynamics Simulations for Solids: Achieving Supreme Accuracy and Efficiency with Machine Learning
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +7
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framewo…