H. Xiang

发表

Prediction of two‐dimensional materials by the global optimization approach

T. Gu, W. Luo, H. Xiang, 2017 .

Rules and mechanisms governing octahedral tilts in perovskites under pressure

M. Guennou, J. Íñiguez, H. Xiang, 2017, 1706.04543.

Si3AlP: a new promising material for solar cell absorber.

X. Gong, Suhuai Wei, H. Xiang, 2012, Journal of the American Chemical Society.

Two-Dimensional Hexagonal Transition-Metal Oxide for Spintronics.

H. Xiang, Shuanglin Hu, E. Kan, 2013, The journal of physical chemistry letters.

Na‐Diffusion Enhanced p‐type Conductivity in Cu(In,Ga)Se2: A New Mechanism for Efficient Doping in Semiconductors

X. Gong, Suhuai Wei, H. Xiang, 2016 .

Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend

A. Walsh, X. Gong, Suhuai Wei, 2014 .

HONPAS: A linear scaling open‐source solution for large system simulations

Xinming Qin, Zhenyu Li, Honghui Shang, 2015 .

Identifying Optimal Inorganic Nanomaterials for Hybrid Solar Cells

X. Gong, Suhuai Wei, H. Xiang, 2009 .

Intermediate-phase method for computing the natural band offset between two materials with dissimilar structures

X. Gong, X. Gong, Yue Zhang, 2018, Physical Review B.

First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

X. Gong, H. Xiang, Ji-Hui Yang, 2013, 1309.0070.

Direct experimental evidence of physical origin of electronic phase separation in manganites

J. Etheridge, E. Dagotto, H. Xiang, 2020, Proceedings of the National Academy of Sciences.

Influence of Defects and Synthesis Conditions on the Photovoltaic Performance of Perovskite Semiconductor CsSnI3

X. Gong, Suhuai Wei, H. Xiang, 2014 .

A two-dimensional electron gas based on a 5s oxide with high room-temperature mobility and strain sensitivity

H. Xiang, J. Yi, Xiaojiang Yu, 2021 .

Convert Widespread Paraelectric Perovskite to Ferroelectrics.

T. Low, Hongwei Wang, H. Xiang, 2022, Physical review letters.

Efficient prediction of density functional theory Hamiltonian with graph neural network

H. Xiang, Ji-Hui Yang, Xin-Gao Gong, 2022 .

What are grain boundary structures in graphene?

X. Gong, H. Xiang, Ji-Hui Yang, 2013, Nanoscale.

Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting.

A. Walsh, X. Gong, Suhuai Wei, 2013, Physical chemistry chemical physics : PCCP.

Two-Dimensional Phosphorus Oxides as Energy and Information Materials.

W. Luo, H. Xiang, 2016, Angewandte Chemie.

Magnetic origin of phase stability in cubic γ-MoN

Ruifeng Zhang, H. Xiang, Yusheng Zhao, 2018, Applied Physics Letters.

A New Multiferroic State with Large Electric Polarization in Tensile Strained TbMnO3

X. Gong, H. Xiang, Ji-Hui Yang, 2013, 1303.2167.

Charge order and the origin of giant magnetocapacitance in LuFe2O4.

H. Xiang, M. Whangbo, 2007, Physical review letters.

First-principles study of defect properties of zinc blende MgTe

X. Gong, H. Xiang, Ji-Hui Yang, 2011 .

First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

X. Gong, X. Gong, H. Xiang, 2013, 1309.0070.

Origin of the superior conductivity of perovskite Ba(Sr)SnO3

X. Gong, H. Xiang, Ji-Hui Yang, 2012, 1209.2845.

Revisiting structural phases in some perovskites: The case of BaCeO3

H. Xiang, L. Bellaiche, Yali Yang, 2021, Physical Review B.

Predicting two-dimensional boron-carbon compounds by the global optimization method.

Xiaojun Wu, Xingao Gong, Yanming Ma, 2011, Journal of the American Chemical Society.

Structural motifs in oxidized graphene: A genetic algorithm study based on density functional theory

X. Gong, H. Xiang, S. Wei, 2010 .

Si3AlP: a new promising material for solar cell absorber.

X. Gong, H. Xiang, Ji-Hui Yang, 2012, Journal of the American Chemical Society.

Prediction of silicon-based layered structures for optoelectronic applications.

X. Gong, W. Luo, H. Xiang, 2014, Journal of the American Chemical Society.

Predicting two-dimensional boron-carbon compounds by the global optimization method.

Yanchao Wang, Yanming Ma, X. Gong, 2011, Journal of the American Chemical Society.

Towards direct-gap silicon phases by the inverse band structure design approach.

X. Gong, X. Gong, H. Xiang, 2012, Physical review letters.

Antiferromagnetic ground state with pair-checkerboard order in FeSe

X. Gong, H. Xiang, Shiyou Chen, 2014, 1407.7145.

Two-Dimensional Node-Line Semimetals in a Honeycomb-Kagome Lattice

X. Gong, X. Gong, W. Luo, 2016, 1603.04596.

Structure and Composition of the 200 K-Superconducting Phase of H2 S at Ultrahigh Pressure: The Perovskite (SH(-) )(H3 S(+) ).

Ke Xu, H. Xiang, J. Köhler, 2016, Angewandte Chemie.

Origin of the Ising ferrimagnetism and spin-charge coupling in LuFe 2 O 4

H. Xiang, M. Whangbo, E. Kan, 2008, 0812.3897.

Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2.

M. Kawamura, Yang Qi, H. Xiang, 2020, Physical review letters.

Strain relaxation and band-gap tunability in ternary InxGa1-xN nanowires

Jingbo Li, H. Xiang, S. Wei, 2008 .

Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics

Ke Xu, W. Luo, H. Xiang, 2017, 1711.07342.

Designing asymmetric multiferroics with strong magnetoelectric coupling

H. Xiang, X. Z. Lu, 2014, 1406.1318.

Room-Temperature Ferrimagnet with Frustrated Antiferroelectricity: Promising Candidate Toward Multiple-State Memory

P. Wang, H. Xiang, H. Xiang, 2014, 1401.2747.

Origin of polar distortion in LiNbO 3 -type "ferroelectric" metals: Role of A-site instability and short-range interactions

H. Xiang, 2013, 1312.4225.

Corrigendum: Structure and Composition of the 200 K-Superconducting Phase of H2 S at Ultrahigh Pressure: The Perovskite (SH- )(H3 S+ ).

Ke Xu, H. Xiang, J. Köhler, 2016, Angewandte Chemie.

Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer.

H. Xiang, Haiping Wu, E. Kan, 2018, Physical review letters.

Nature of spin-lattice coupling in two-dimensional CrI3 and CrGeTe3

H. Xiang, E. Kan, Jing Li, 2021, Science China Physics, Mechanics & Astronomy.

Spin-orbit coupling and ion displacements in multiferroic TbMnO3.

H. Xiang, J. L. D. Da Silva, M. Whangbo, 2008, Physical review letters.

Room temperature quantum spin Hall insulators with a buckled square lattice.

W. Luo, H. Xiang, 2015, Nano letters.

Giant biquadratic interaction-induced magnetic anisotropy in the iron-based superconductorAxFe2−ySe2

X. Gong, H. Xiang, Shiyou Chen, 2015, 1512.07327.

Simultaneously improving Rashba-type and Zeeman effects in two-dimensional multiferroics

Yurong Yang, H. Zhao, H. Xiang, 2022, Physical Review B.

Origin and enhancement of hole-induced ferromagnetism in first-row d0 semiconductors.

Jingbo Li, H. Xiang, Shu-Shen Li, 2009, Physical review letters.

Two-Dimensional Organic-Inorganic Room-Temperature Multiferroics.

H. Xiang, L. Bellaiche, J. Ji, 2022, Journal of the American Chemical Society.

Two-Dimensional Organic-Inorganic Room-Temperature Multiferroics.

H. Xiang, L. Bellaiche, J. Ji, 2022, Journal of the American Chemical Society.

Microscopic mechanism of spin-order induced improper ferroelectric polarization

P. Wang, H. Xiang, X. Gong, 2016 .

Effective control of the charge and magnetic states of transition-metal atoms on single-layer boron nitride.

H. Xiang, Bing Huang, Jaejun Yu, 2012, Physical review letters.

Cooperative Nature of Ferroelectricity in Two-Dimensional Hybrid Organic-Inorganic Perovskites.

H. Xiang, Yali Yang, Feng Lou, 2021, Nano letters.

Role of oxygen vacancies in colossal polarization in SmFeO3−δ thin films

H. Xiang, Shiqing Deng, X. Xing, 2022, Science advances.

Structure-Property Relations in Multiferroic [(CH3)2NH2] M(HCOO)3 ( M = Mn, Co, Ni).

N. Dalal, J. Musfeldt, H. Xiang, 2018, Inorganic chemistry.

General theory for the ferroelectric polarization induced by spin-spiral order.

X. Gong, H. Xiang, M. Whangbo, 2011, Physical review letters.

Magnetic structure and ferroelectric polarization of MnWO4 investigated by density functional calculations and classical spin analysis

H. Xiang, M. Whangbo, C. Tian, 2009, 0906.1080.

Toward Intrinsic Room-Temperature Ferromagnetism in Two-Dimensional Semiconductors.

H. Xiang, Bing Huang, E. Kan, 2018, Journal of the American Chemical Society.

Predicting a ferrimagnetic phase of Zn(2)FeOsO(6) with strong magnetoelectric coupling.

P. Wang, W. Ren, H. Xiang, 2014, Physical review letters.

Topological spin texture in Janus monolayers of the chromium trihalides Cr(I, X)3

H. Xiang, L. Bellaiche, Y. Nahas, 2019, Physical Review B.

First-principles study on the electronic and optical properties of cubic ABX 3 halide perovskites

X. Gong, H. Xiang, Ji-Hui Yang, 2013 .

Linear scaling calculation of band edge states and doped semiconductors.

Jinlong Yang, H. Xiang, J. Hou, 2006, The Journal of chemical physics.

Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes.

Jinlong Yang, W. Liang, H. Xiang, 2005, The Journal of chemical physics.

Moir\'e Magnetic Exchange Interactions in Twisted Magnets

H. Xiang, Yang Li, Bing Huang, 2022, 2211.15186.

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).

H. Xiang, M. Whangbo, E. Kan, 2011, Inorganic chemistry.

Chemical functionalization of silicene: spontaneous structural transition and exotic electronic properties.

H. Xiang, Bing Huang, S. Wei, 2013, Physical review letters.

Light-induced magnetic phase transition in van der Waals antiferromagnets

H. Xiang, Yali Yang, Jiabin Chen, 2022, Science China Physics, Mechanics & Astronomy.

Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation.

H. Xiang, M. Whangbo, S. Wei, 2008, Physical review letters.

Interplay of Strain and Magnetism in FeSe Monolayers*

X. Gong, H. Xiang, Yun Xie, 2019, Chinese Physics Letters.

Absence of a spiral magnetic order inLi2CuO2containing one-dimensionalCuO2ribbon chains

H. Xiang, M. Whangbo, C. Lee, 2007, 0708.1708.

Spin orientations of the spin-half Ir(4+) ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses.

H. Xiang, J. Köhler, M. Whangbo, 2016, The Journal of chemical physics.

Electronically phase separated nano-network in antiferromagnetic insulating LaMnO3/PrMnO3/CaMnO3 tricolor superlattice

H. Xiang, Xiaodong Zhou, Yinyan Zhu, 2022, Nature Communications.

Linear scaling calculation of maximally localized Wannier functions with atomic basis set.

Jinlong Yang, W. Liang, H. Xiang, 2006, The Journal of chemical physics.

Electron-phonon coupling in a boron-doped diamond superconductor

Jinlong Yang, H. Xiang, J. Hou, 2004, cond-mat/0406446.

Theoretical Investigation of the Magnetic Structure and Ferroelectric Polarization of the Multiferroic Langasite Ba3NbFe3Si2O14

H. Xiang, M. Whangbo, E. Kan, 2010 .

One-dimensional transition metal-benzene sandwich polymers: possible ideal conductors for spin transport.

Jinlong Yang, H. Xiang, J. Hou, 2005, Journal of the American Chemical Society.

Structural diversity and electronic properties of Cu2SnX3 (X = S, Se): A first-principles investigation

A. Walsh, X. Gong, H. Xiang, 2011 .

Shape control of Al nanoclusters by ligand size.

D. Blake, H. Xiang, Yong‐Hyun Kim, 2009, Journal of the American Chemical Society.

Effects of spin‐orbit coupling on magnetic properties of discrete and extended magnetic systems

Hongjun Xiang, Dadi Dai, Myung-Hwan Whangbo, 2008, J. Comput. Chem..

Prediction of Spin Orientations in Terms of HOMO-LUMO Interactions Using Spin-Orbit Coupling as Perturbation.

H. Xiang, M. Whangbo, E. Gordon, 2015, Accounts of chemical research.

Magnetic properties and energy-mapping analysis.

Xingao Gong, Myung-Hwan Whangbo, Hyun-Joo Koo, 2013, Dalton transactions.

Electric Field–Controlled Multistep Proton Evolution in HxSrCoO2.5 with Formation of H–H Dimer

Qinghua Zhang, L. Gu, C. Nan, 2019, Advanced science.

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.

H. Xiang, Z. Hiroi, M. Whangbo, 2012, Inorganic chemistry.

Pressure-induced reversible framework rearrangement and increased polarization in the polar [NH4][Cd(HCOO)3] hybrid perovskite

M. Biczysko, Shunbo Hu, W. Ren, 2019, Inorganic Chemistry Frontiers.

Magnetoelectricity in multiferroics: a theoretical perspective

E. Dagotto, H. Xiang, S. Dong, 2019, National science review.

Soft antiphase tilt of oxygen octahedra in the hybrid improper multiferroic Ca 3 Mn 1.9 Ti 0.1 O 7

S. Cheong, F. Ye, T. Gu, 2018, 1801.06465.

Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials.

Yurong Yang, J. Íñiguez, T. Gu, 2017, Physical review letters.

First-principles study on the effective masses of zinc-blend-derived Cu2Zn−IV−VI4 (IV = Sn, Ge, Si and VI = S, Se)

X. Gong, H. Xiang, Ying-teng Zhai, 2012, 1208.0774.

Designing switchable near room-temperature multiferroics via the discovery of a novel magnetoelectric coupling

Ke Xu, H. Xiang, L. Bellaiche, 2018 .

Novel type of ferroelectricity in brownmillerite structures: A first-principles study

Yurong Yang, J. Íñiguez, H. Xiang, 2018, Physical Review Materials.

Realistic Spin Model for Multiferroic NiI$_2$

H. Xiang, L. Bellaiche, Changsong Xu, 2022, 2211.14416.

Prediction of room-temperature half-metallicity in layered halide double perovskites

H. Xiang, L. Bellaiche, Bing Huang, 2019, npj Computational Materials.

Hybrid crystalline sp 2 sp 3 carbon as a high-efficiency solar cell absorber

X. Gong, H. Xiang, Shiyou Chen, 2016 .

Spin Hamiltonians in Magnets: Theories and Computations

H. Xiang, M. Whangbo, Feng Lou, 2021, Molecules.

Magnetic Properties from the Perspectives of Electronic Hamiltonian

H. Xiang, M. Whangbo, 2017 .

Understanding the Magnetic Puzzles of Double Perovskites A2FeOsO6 (A=Ca, Sr)

X. Gong, H. Xiang, Yusheng Hou, 2014, 1410.4280.

Single-ion Anisotropy, Dzyaloshinskii-Moriya Interaction and Negative Magnetoresistance of the Spin-1/2 Pyrochlores R2V2O7

X. Gong, H. Xiang, M. Whangbo, 2010, 1010.4606.

Incommensurate charge order phase in Fe2OBO3 due to geometrical frustration.

H. Xiang, R. Hermann, B. Sales, 2007, Physical review letters.

Lattice-distortion Induced Magnetic Transition from Low-temperature Antiferromagnetism to High-temperature Ferrimagnetism in Double Perovskites A2FeOsO6 (A = Ca, Sr)

X. Gong, H. Xiang, Y. Hou, 2015, Scientific Reports.

Origin of Ferrimagnetism and Ferroelectricity in Room-Temperature Multiferroic ϵ − Fe 2 O 3

Z. Liu, Ke Xu, H. Xiang, 2018 .

Giant ferroelectric polarization of CaMn7O12 induced by a combined effect of Dzyaloshinskii-Moriya interaction and exchange striction.

X. Gong, X. Gong, H. Xiang, 2012, Physical review letters.

Strong Dzyaloshinskii-Moriya interaction and origin of ferroelectricity in Cu2OSeO3.

J. H. Yang, X. Gong, X. Gong, 2012, Physical review letters.

Electric-Field Switching of Magnetic Topological Charge in Type-I Multiferroics.

Yurong Yang, H. Xiang, L. Bellaiche, 2020, Physical review letters.

Nature of Charge Density Wave States in CsV$_3$Sb$_5$

Binghai Yan, H. Xiang, Hengxin Tan, 2023, 2301.06278.

Complex Spin Hamiltonian Represented by Artificial Neural Network pdf

Hongyu Yu, Feng Lou, L. Bellaiche, 2021, Physical Review B.

Most spin-1/2 transition-metal ions do have single ion anisotropy.

H. Xiang, Jia Liu, M. Whangbo, 2014, The Journal of chemical physics.

Charge order superstructure with integer iron valence in Fe(2)OBO(3).

H. Xiang, R. Hermann, B. Sales, 2007, Physical review letters.

Observation of spin-orbit magnetoresistance in metallic thin films on magnetic insulators

K. Xia, H. Xiang, Di Wu, 2017, Science Advances.

Magnetic-Domain-Wall-Induced Electrical Polarization in Rare-Earth Iron Garnet Systems: A First-Principles Study.

H. Xiang, L. Bellaiche, Changsong Xu, 2020, Physical review letters.

Low Dimensional Nanomaterials for Spintronics

Jinlong Yang, H. Xiang, 2008 .

An Optimized Ultraviolet‐A Light Photodetector with Wide‐Range Photoresponse Based on ZnS/ZnO Biaxial Nanobelt

Xingao Gong, Meiyong Liao, Linfeng Hu, 2012, Advanced materials.

Intralayer ferromagnetism between S=52 ions in MnBi2Te4 : Role of empty Bi p states

H. Xiang, J. Ni, M. whangbo, 2020, 2003.06585.

Two-dimensional topological semimetals protected by symmorphic symmetries

Xiuwen Zhang, W. Luo, H. Xiang, 2020, 2004.10072.

Interfacial effects on the spin density wave in FeSe/SrTiO3thin films

Hongjun Xiang, X. Gong, H. Xiang, 2013, 1310.4024.

Unveiling magnetic interactions of ruthenium trichloride via constraining direction of orbital moments: Potential routes to realize a quantum spin liquid

X. Gong, H. Xiang, Y. Hou, 2016, 1612.00761.

Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayers

Laurent Bellaiche, Hongjun Xiang, Junsheng Feng, 2018, npj Computational Materials.

Prediction of ( TiO 2 ) x ( Cu 2 O ) y alloys for efficient photoelectrochemical water splitting †

A. Walsh, X. Gong, H. Xiang, 2012 .

Self-stopping effects of lithium penetration into silicon nanowires.

X. Gong, H. Xiang, R. Wu, 2013, Nanoscale.

Electric‐Field‐Controlled Phase Transformation in WO3 Thin Films through Hydrogen Evolution

H. Xiang, P. Yu, N. Lu, 2017, Advanced materials.

Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-.

X. Gong, H. Xiang, S. Wei, 2010, Journal of the American Chemical Society.

Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films.

H. Xiang, L. Bellaiche, S. Picozzi, 2018, Physical review letters.

One-dimensional transition metal-benzene sandwich polymers: possible ideal conductors for spin transport.

Jinlong Yang, H. Xiang, J. Hou, 2005, Journal of the American Chemical Society.

Controlling the Kondo Effect of an Adsorbed Magnetic Ion Through Its Chemical Bonding

Jinlong Yang, H. Xiang, J. Hou, 2005, Science.

Constructing realistic effective spin Hamiltonians with machine learning approaches

X. Gong, H. Xiang, Feng Lou, 2020, New Journal of Physics.

Pressure-induced large enhancement of Néel temperature and electric polarization in the hexagonal multiferroic Lu0.5Sc0.5FeO3

X. Lü, Wenge Yang, H. Xiang, 2019 .

Electric-Field Control of Magnetization, Jahn-Teller Distortion, and Orbital Ordering in Ferroelectric Ferromagnets.

Yurong Yang, J. Íñiguez, H. Xiang, 2019, Physical Review Letters.

Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons: a first-principles study.

Jinlong Yang, H. Xiang, J. Hou, 2007, The Journal of chemical physics.

Berezinskii-Kosterlitz-Thouless phase in two-dimensional ferroelectrics

H. Xiang, L. Bellaiche, Y. Nahas, 2020, Physical Review B.

Linear scaling electronic structure calculations with numerical atomic basis set

Zhenyu Li, Honghui Shang, Hongjun Xiang, 2010 .

PASP: Property analysis and simulation package for materials.

Feng Lou, X Y Li, J Y Ji, 2021, The Journal of chemical physics.

Half-metallic ferromagnetism in transition-metal encapsulated boron nitride nanotubes

Jinlong Yang, H. Xiang, J. Hou, 2004, cond-mat/0409144.

Magnetic states of zigzag graphene nanoribbons from first principles

Jinlong Yang, H. Xiang, M. Whangbo, 2009 .

Ferrimagnetism in zigzag graphene nanoribbons induced by main-group adatoms

Jinlong Yang, H. Xiang, M. Whangbo, 2010 .

LAYER AND SIZE DEPENDENCE OF THERMAL CONDUCTIVITY IN MULTILAYER GRAPHENE NANORIBBONS

Hongjun Xiang, Zhi‐Xin Guo, X. Gong, 2011, 1103.5825.

Half-Metallic Dirac Point in B-Edge Hydrogenated BN Nanoribbons

Jinlong Yang, H. Xiang, M. Whangbo, 2011 .

Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu‐ and Ag‐Based Kesterite Compounds

A. Walsh, X. Gong, I. Repins, 2015 .

Orthorhombic BiFeO3 : Theoretical studies on magnetoelectric effects of the multiferroic phase

Ke Xu, H. Xiang, G. Liang, 2020, Physical Review B.

Novel Multiferroic Phases and Phenomena in Epitaxial (111) BiFeO3 Films

H. Xiang, L. Bellaiche, Changsong Xu, 2017 .

CHARGE AND SPIN ORDERING IN Na0.5CoO2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY

Jinlong Yang, H. Xiang, Zhenyu Li, 2006 .

First-principles study of the magnetic interactions in honeycomb Na2IrO3

J. H. Yang, X. Gong, H. Xiang, 2018, Physical Review B.

Suppression of thermopower of Na x Co O 2 by an external magnetic field: Boltzmann transport combined with spin-polarized density functional theory

David J. Singh, H. Xiang, 2007 .

First-principles study of small-radius single-walled BN nanotubes

Jinlong Yang, H. Xiang, J. Hou, 2003 .

Piezoelectricity in ZnO nanowires: A first-principles study

Jinlong Yang, H. Xiang, J. Hou, 2006 .

Genetic algorithm prediction of pressure-induced multiferroicity in the perovskite PbCoO3

W. Luo, H. Xiang, F. Lou, 2019, Physical Review B.

Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions.

H. Xiang, J. Whitten, M. Whangbo, 2019, Inorganic chemistry.

Structural diversity and electronic properties of Cu 2 Sn X 3 ( X = S , Se ) : A first-principles investigation

A. Walsh, X. Gong, H. Xiang, 2011 .

Electron quantum interference in epitaxial antiferromagnetic NiO thin films

H. Xiang, A. Schmid, Gong Chen, 2020, AIP Advances.

Strain-induced ferroelectricity and spin-lattice coupling in SrMnO3 thin films

V. Gopalan, Y. Tokura, P. Wang, 2018, Physical Review B.

Ultra-high-temperature Ferromagnetism in Intrinsic Tetrahedral Semiconductors.

H. Xiang, E. Kan, K. Deng, 2019, Journal of the American Chemical Society.

Frustrated Antiferroelectricity in a Room-Temperature Ferrimagnet: Promising Candidate Toward Multiple State Memory

H. Xiang, Pan-shuo Wang, 2014 .

Quantum paraelectricity of BaFe12O19

Xin-Zheng Li, H. Xiang, Qi-Jun Ye, 2020 .

Moiré magnetic exchange interactions in twisted magnets

H. Xiang, Yang Li, Bing Huang, 2022, Nature Computational Science.

Electrical Energy Storage From First Principles

J. Íñiguez, H. Xiang, L. Bellaiche, 2022, Frontiers in Electronic Materials.

A first-principles investigation

Aron Walsh, Su-Huai Wei, Joongoo Kang, 2011 .

Atomic Structure and Electron Magnetic Circular Dichroism of Individual Rock Salt Structure Antiphase Boundaries in Spinel Ferrites

H. Xiang, J. Mayer, H. Yanagihara, 2021, Advanced Functional Materials.

Large linear and nonlinear electro-optic coefficients in two-dimensional ferroelectrics

H. Xiang, L. Bellaiche, Zhijun Jiang, 2022, Physical Review B.

Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO_{3} Ultrathin Films.

J. Íñiguez, W. Luo, H. Xiang, 2019, Physical review letters.

J an 2 01 2 Ordered Semiconducting Nitrogen-Graphene Alloys

H. Xiang, Z. Y. Li, B. Huang, 2021 .

Ordered Semiconducting Nitrogen-Graphene Alloys

Xingao Gong, Su-Huai Wei, Bing Huang, 2011, 1105.3540.

Lead-free hybrid perovskite N(CH3)4SnI3 with robust ferroelectricity induced by large and non-polar N(CH3)4+ molecular cation

H. Xiang, Shiyou Chen, Yali Yang, 2021, Nature Communications.

Unexpected large thermal rectification in asymmetric grain boundary of graphene

Hongjun Xiang, X. Gong, H. Xiang, 2011, 1110.3483.

Orbital Delocalization and Enhancement of Magnetic Interactions in Perovskite Oxyhydrides

X. Gong, H. Xiang, Kai Liu, 2016, Scientific Reports.

Efficient determination of the Hamiltonian and electronic properties using graph neural network with complete local coordinates

H. Xiang, Mao Su, X. Gong, 2022, Machine Learning: Science and Technology.

Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids

X. Gong, H. Xiang, Yang Zhong, 2022, ArXiv.

Are fluorinated boron nitride nanotubes n-type semiconductors?

Jinlong Yang, H. Xiang, J. Hou, 2005, cond-mat/0511217.

Predicting New TiO2 Phases with Low Band Gaps by a Multiobjective Global Optimization Approach

Xingao Gong, Yue-Yu Zhang, Hongjun Xiang, 2014 .

Anisotropic in-plane thermal conductivity in multilayer silicene

Zhi‐Xin Guo, X. Gong, H. Xiang, 2018, Physics Letters.

Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries

X. Gong, H. Xiang, Shiyou Chen, 2016, 1605.01187.

"Narrow" graphene nanoribbons made easier by partial hydrogenation.

Su-Huai Wei, Myung-Hwan Whangbo, Hongjun Xiang, 2009, Nano letters.

Sodium Passivation of the Grain Boundaries in CuInSe2 and Cu2ZnSnS4 for High‐Efficiency Solar Cells

X. Gong, H. Xiang, Shiyou Chen, 2017 .

Detecting surface resonance states of Si ( 111 ) − 3 × 3 − Ag with a scanning tunneling microscope

Jinlong Yang, H. Xiang, J. Hou, 2004 .

Designing Multifunctionality via Assembling Dissimilar Materials: Epitaxial AlN/ScN Superlattices.

D. Vanderbilt, H. Xiang, L. Bellaiche, 2019, Physical review letters.

Electronic and piezoelectric properties of BN nanotubes from hybrid density functional method

Jinlong Yang, H. Xiang, Z. Y. Chen, 2005, cond-mat/0510412.

Stability and Electronic Structure of $Cu_{2} ZnSnS_{4} $ Surfaces: a First-Principles Study

X. Gong, H. Xiang, Bing Huang, 2013 .

Linear Versus Nonlinear Electro-Optic Effects in Materials.

H. Xiang, L. Bellaiche, Zhijun Jiang, 2020, Physical review letters.

Ultrahigh energy storage density in epitaxial AlN/ScN superlattices

H. Xiang, L. Bellaiche, Zhijun Jiang, 2021, Physical Review Materials.

Graph Neural Network Potential for Magnetic Materials

X. Gong, H. Xiang, Changsong Xu, 2022, ArXiv.

Intrinsic Insulating Ferromagnetism in Manganese Oxide Thin Films

X. Gong, H. Xiang, Yusheng Hou, 2014 .

Assembling Diverse Skyrmionic Phases in Fe3GeTe2 Monolayers

H. Xiang, L. Bellaiche, Changsong Xu, 2022, Advanced materials.

Piezoelectricity in ZnO nanowires: A first-principles study

Jinlong Yang, H. Xiang, J. Hou, 2005, cond-mat/0511473.

Rational Design of Two-Dimensional Magnetic Chromium Borides Based on First-Principles Calculation

X. Gong, H. Xiang, Yue-yu Zhang, 2021, Chinese Physics Letters.

Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics.

X. Gong, H. Xiang, Ying-teng Zhai, 2012, Nanoscale.

Density-functional characterization of the multiferroicity in spin spiral chain cuprates.

H J Xiang, H. Xiang, M. Whangbo, 2007, Physical review letters.

Origin of the Room‐Temperature Ferromagnetism in Sr3YCo4O10+δ (0.5 < δ < 1.0): Formation of Ferromagnetic Spin Bags in the Oxygen‐Rich Perovskite Layers.

H. Xiang, M. Whangbo, J. Bettis, 2012 .

Origin of the Room-Temperature Ferromagnetism in Sr3YCo4O10+δ (0.5 < δ < 1.0): Formation of Ferromagnetic Spin Bags in the Oxygen-Rich Perovskite Layers

H. Xiang, M. Whangbo, J. Bettis, 2012 .

Unusual Ferroelectricity in Two-Dimensional Perovskite Oxide Thin Films.

W. Luo, H. Xiang, Junsheng Feng, 2018, Nano letters.

Understanding the clean interface between covalent Si and ionic Al2O3.

Su-Huai Wei, H J Xiang, H. Xiang, 2009, Physical review letters.

Structural evolution and optoelectronic applications of multilayer silicene

Zhi‐Xin Guo, X. Gong, H. Xiang, 2015, 1510.04164.

Origin of Polar Distortion in LiNbO3-type "Ferroelectric" Metals

H. Xiang, 2013 .

First principles study of adsorption of O2 on Al surface with hybrid functionals.

X. Gong, X. Gong, H. Xiang, 2011, The Journal of chemical physics.

Designing new ferroelectrics with a general strategy

Ke Xu, H. Xiang, Xuezeng Lu, 2017 .

Designing new ferroelectrics with a general strategy

H. Xiang, Xuezeng Lu, K. Xu, 2017, npj Quantum Materials.

Designing New Improper Ferroelectrics with a General Strategy

Ke Xu, H. Xiang, Xuezeng Lu, 2016, 1602.07439.

Interplay between Jahn-Teller instability, uniaxial magnetism, and ferroelectricity in Ca 3 CoMnO 6

H. Xiang, M. Whangbo, Y. Zhang, 2008, 0809.1234.

Edge-based Tensor prediction via graph neural networks pdf

Xingao Gong, Hongjun Xiang, Yang Zhong, 2022, ArXiv.

Cooperative effect of electron correlation and spin-orbit coupling on the electronic and magnetic properties of Ba 2 Na Os O 6

H. Xiang, M. Whangbo, 2007, cond-mat/0701460.

First-Principles Study of H+ Intercalation in Layer-Structured LiCoO2

X. Gong, Yongyao Xia, H. Xiang, 2011 .

Interface Structure Prediction from First-Principles

Xin Zhao, Manh Cuong Nguyen, Xingao Gong, 2014 .

Van der Waals engineering of magnetism

H. Xiang, Jihui Yang, 2019, Nature Materials.

Theoretical investigation on thermoelectric properties of Cu-based chalcopyrite compounds

T. Nakayama, H. Xiang, Biao Wang, 2017 .

Pressure-induced charge orders and their coupling to magnetism in hexagonal multiferroic LuFe2O4

Wenge Yang, H. Xiang, Y. Hao, 2021, 2112.10036.

Prediction of high-temperature quantum anomalous Hall effect in two-dimensional transition-metal oxides

W. Luo, H. Xiang, H. Wang, 2017, 1702.07022.

Tunable spin textures in polar antiferromagnetic hybrid organic–inorganic perovskites by electric and magnetic fields

A. Stroppa, T. Gu, H. Xiang, 2020, npj Computational Materials.

Inverse Design of Materials by Multi-Objective Differential Evolution($IM^2ODE$)

Xingao Gong, Yue-Yu Zhang, Z. L. Li, 2014 .

Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface

X. Gong, H. Xiang, Shiyou Chen, 2015, Scientific Reports.

Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO 3

X. Gong, H. Xiang, Shiyou Chen, 2015 .

Unveiling the origin of the basal-plane antiferromagnetism in the spin–orbit Mott insulator Ba2IrO4: a density functional and model Hamiltonian study

H. Xiang, X. Gong, Y. Hou, 2015, 1510.01451.

Π-Bond maximization of graphene in hydrogen addition reactions.

Shengbai Zhang, H. Xiang, Xingfa Gao, 2012, Nanoscale.

Predicting the spin-lattice order of frustrated systems from first principles

Su-Huai Wei, H. J. Xiang, X. Gong, 2011, 1106.5549.

Effect of magnetic dipole-dipole interactions on the spin orientation and magnetic ordering of the spin-ladder compound Sr3Fe2O5.

H. Xiang, M. Whangbo, Changhoon Lee, 2009, Inorganic chemistry.

Structure and Composition of the 200 K‐Superconducting Phase of H2S at Ultrahigh Pressure: The Perovskite (SH‐)(H3S+).

Ke Xu, H. Xiang, A. Bussmann-Holder, 2016 .

Unusual ferroelectricity induced by the Jahn-Teller effect: A case study on lacunar spinel compounds

Ke Xu, H. Xiang, 2015, 1509.03916.

Origin of the type-II band offset between rutile and anatase titanium dioxide: Classical and quantum-mechanical interactions between O ions

X. Gong, Zhipan Liu, H. Xiang, 2017 .

Band splitting with vanishing spin polarizations in noncentrosymmetric crystals

W. Luo, H. Xiang, P. Barone, 2019, Nature Communications.

Manipulation of the Ferromagnetism in LaCoO3 Thin Films Through Cation‐Stoichiometric Engineering

L. Martin, Xingxu Yan, H. Xiang, 2023, Advanced Electronic Materials.

Toward Intrinsic Room-Temperature Ferromagnetism in Two-Dimensional Semiconductors.

H. Xiang, Bing Huang, E. Kan, 2018, Journal of the American Chemical Society.

Prediction for room-temperature half-metallic ferromagnetism in the half-fluorinated single layers of BN and ZnO

Myung-Hwan Whangbo, Fang Wu, Chuan Tian, 2010 .

Overcoming the phase inhomogeneity in chemically functionalized graphene: the case of graphene oxides.

H. Xiang, Qiang Xu, Bing Huang, 2013, Physical review letters.

Realistic Spin Model for Multiferroic NiI_{2}.

H. Xiang, L. Bellaiche, Changsong Xu, 2022, Physical review letters.

Giant Biquadratic Exchange in 2D Magnets and Its Role in Stabilizing Ferromagnetism of NiCl_{2} Monolayers.

H. Xiang, S. Picozzi, E. Kan, 2021, Physical review letters.

Thermal conductivity of disordered two-dimensional binary alloys.

Zhi‐Xin Guo, X. Gong, H. Xiang, 2016, Nanoscale.

Alloy Stabilized Wurtzite Ground State Structures of Zinc-Blende Semiconducting Compounds

X. Gong, H. Xiang, Shiyou Chen, 2009, 0903.1449.

Ordered ground state wurtzite alloys from zinc-blende parent compounds

X. Gong, H. Xiang, Shiyou Chen, 2009 .

Theoretical study on the magnetic properties of cathode materials in the lithium-ion battery.

H. Xiang, C. Ouyang, X. Gong, 2023, The Journal of chemical physics.

Enhancing magnetic vacancies in semiconductors by strain

H. Xiang, H. Su, R. Lu, 2012 .

Magnetism of semiconductor-based magnetic tunnel junctions under electric field from first principles

Jinlong Yang, H. Xiang, M. Whangbo, 2009 .

Significantly Enhanced Room-Temperature Ferromagnetism in Multiferroic EuFeO3-δ Thin Films.

H. Xiang, Shiqing Deng, X. Xing, 2023, Nano letters (Print).

Thermodynamically Stable Single-Side Hydrogenated Graphene

X. Gong, H. Xiang, M. Whangbo, 2010 .