向红军｜复旦大学｜学者主页

2026

Hidden integer quantum ferroelectricity in chiral tellurium

Anonymous, Shihan Deng, Muting Xie, Junyi Ji, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

2026

Dimensional crossover and local strain induced deflection of the spin spiral state in multiferroic NiI2

Tianxing Jiang, Lianchuang Li, Haiyan Zhu, Hongyu Wang, Junchao Tian, Wenzhao Wang, Weiyi Pan, Haitao Wang, Changlin Zheng, Hongjun Xiang, Changsong Xu, D. L. Feng, Tong Zhang

《中国科学通报：英文版》

DOI

2026

Grain tailoring enables robust high-temperature ferroelectricity in ultrathin Hf1–xZrxO2 films

Haoyu Lu, Yu Li, Liyang Ma, Geng Huangfu, Xuanyu Zhao, Changsong Xu, Hongjun Xiang, Yingfen Wei, Hao Jiang, Qi Liu, Ming Liu

《中国科学通报：英文版》

DOI

2026

Machine learning Hamiltonian enables scalable and accurate defect calculations: the case of oxygen vacancies in amorphous SiO2

Zhenxing Dai, Yang Zhong, Mingjue Ni, Menglin Huang, Hongjun Xiang, Xin-Gao Gong, Shiyou Chen

npj Computational Materials

DOI

2026

Nonadiabatic Molecular Dynamics on Real-Time Excited-State Surfaces via Machine Learning Hamiltonians

Anonymous, Yang Zhong, Zhi-Guo Tao, Yingzhou Li, Zhenggang Lan, Oleg V. Prezhdo, Xin-Gao Gong, Weibin Chu, Hongjun Xiang

Physical Review Letters

DOI

2026

Machine‐Learning Hamiltonians for Predicting Formation Energies of Charged Defects From Small to Large Supercells

Mingjue Ni, Zhenxing Dai, Menglin Huang, Hongjun Xiang, Xin-Gao Gong, Shiyou Chen

Advanced Theory and Simulations

DOI

2026

Capturing long-range interactions with a reciprocal-space neural network

Ruijie Guo, Hongyu Yu, Liangliang Hong, Shiyou Chen, Xingao Gong, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2026

Strength of Kitaev interaction in Na3Co2SbO6 and Na3Ni2BiO6

Zefeng Chen, Binhua Zhang, Weiqin Zhu, Lianchuang Li, Boyu Liu, Junsheng Feng, Changsong Xu, Hongjun Xiang

Science China Physics Mechanics and Astronomy

DOI

2026

Fractional Quantum Multiferroics from Coupling of Fractional Quantum Ferroelectricity and Altermagnetism

M. Q. Dong, Jianwei Liu, Z. H. Dai, Zhi‐Xin Guo, Hongjun Xiang, Xingao Gong

Physical Review Letters

DOI

2026

A universal spin–orbit-coupled Hamiltonian model for accelerated quantum material discovery

Yang Zhong, Rui Wang, Xingao Gong, Hongjun Xiang

Nature Machine Intelligence

DOI

2025

发现Bi微晶中的高阶拓扑体边对应关系、拓扑棱态环路和近邻超导电性（英文）

赵冬鸣，钟阳，袁天，王海涛，姜天星，戚杨，向红军，龚新高，封东来，张童

Science Bulletin

2025

ABACUS: An electronic structure analysis package for the AI era.

Wei-Qing Zhou, Da-Ye Zheng, Qianrui Liu, Denghui Lu, Yu Liu, Pei-Ze Lin, Yike Huang, Xingliang Peng, Jie J. Bao, Chun Cai, Zuxin Jin, Jing Wu, Haochong Zhang, Gan Jin, Yuyang Ji, Zhen-Xiong Shen, Xiaohui Liu, Liang Sun, Yu Cao, Menglin Sun, Jian-Chuan Liu, Tao Chen, Renxi Liu, Yuanbo Li, Hao-Zhi Han, Xinyuan Liang, Taoni Bao, Zichao Deng, Tao Liu, Nuo Chen, Hongxu Ren, Xiao-Yang Zhang, Zhaoqing Liu, Yi-Wei Fu, Mao-Chang Liu, Zhuo-Yuan Li, Tongqi Wen, Ze-Chen Tang, Yong Xu, Wen-Hui Duan, Xiaoyang Wang, Qiang-Qiang Gu, Fuzhi Dai, Qi Zheng, Yang Zhong, Hongjun Xiang, Xi Gong, Jin Zhao, Yu-Zhi Zhang, Qiukai Ou, Hong Jiang, Shi Liu, Ben Xu, Shen-Zhen Xu, Xinguo Ren, Li-Xin He, Linfeng Zhang, Mo-Han Chen

Journal of Chemical Physics

DOI

2025

Microscopic Evidence of Spin-Driven Multiferroicity and Topological Spin Textures in Monolayer NiI 2

Haitao Wang, Tianxing Jiang, Weiyi Pan, Xu Wang, Hongyu Wang, Junchao Tian, Lianchuang Li, Dongming Zhao, Qingle Zhang, Chenxi Wang, Ying Yang, Hongjun Xiang, Changsong Xu, D. L. Feng, Tong Zhang

Physical Review Letters

DOI

2025

Designing flat-band materials through compact localized state clusters

Boyu Liu, Shixu Liu, Yuwen Zhang, Chaoyu He, Jihui Yang, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2025

General First-Principles Approach to Crystals in Finite Magnetic Fields

Cheng-Ye Lü, Yingwei Chen, Yuzhi Wang, Zhihao Dai, Zhong Fang, Xin-Gao Gong, Quansheng Wu, Hongjun Xiang

Physical Review Letters

DOI

2025

Prediction of Room Temperature Ferroelectricity in Subnano Silicon Thin Films with an Antiferroelectric Ground State

Hongyu Yu, Shihan Deng, Haiyan Zhu, Muting Xie, Yuwen Zhang, Xizhi Shi, Jianxin Zhong, Chaoyu He, Hongjun Xiang

Physical Review Letters

DOI

2025

Moiré-Induced Magnetoelectricity in Twisted Bilayer NiI 2

Haiyan Zhu, Hongyu Yu, Weiqin Zhu, Guoliang Yu, Changsong Xu, Hongjun Xiang

Physical Review Letters

DOI

2025

Recent Advances in Unconventional Ferroelectrics and Multiferroics

Hongyu Yu, Junyi Ji, Wei Luo, Xingao Gong, Hongjun Xiang

Advanced Materials

DOI

2025

Efficient construction of effective Hamiltonians with a hybrid machine learning method

Yang Cheng, Binhua Zhang, Xueyang Li, Hongyu Yu, Changsong Xu, Hongjun Xiang

APL Computational Physics

DOI

2025

Design and Theory of Switchable Linear Magnetoelectricity by Ferroelectricity in Type-I Multiferroics

Hui-Min Zhang, Cheng-Ao Ji, Tong Zhu, Hongjun Xiang, Hiroshi Kageyama, Shuai Dong, James M. Rondinelli, Xue‐Zeng Lu

Physical Review Letters

DOI

2025

Revealing higher-order topological bulk-boundary correspondence in bismuth crystal with spin-helical hinge state loop and proximity superconductivity

Dongming Zhao, Yang Zhong, Yuan Tian, Haitao Wang, Tianxing Jiang, Yang Qi, Hongjun Xiang, Xingao Gong, D. L. Feng, Tong Zhang

《中国科学通报：英文版》

DOI

2025

Piezomagnetism-driven magnetoelectric coupling in altermagnetic multiferroic K 3 Cr 2 F 7

Ying Zhou, Hui-Min Zhang, Cheng-Ao Ji, Hongjun Xiang, Shuai Dong, James M. Rondinelli, Xue‐Zeng Lu

Physical review. B./Physical review. B

DOI

2025

Sub-nanosecond polarization switching with anomalous kinetics in vdW ferroelectric WTe2

Yinxin Bai, Zhichao Yu, Zeyu Guan, Junjiang Tian, Chuanshou Wang, Xiaodong Yao, Yihao Yang, Yunlin Lei, Jing‐Bo Xu, Chenhao Liu, Jinlong Zhu, Yuchen Tu, Shengchun Shen, Hongjun Xiang, Xiaoguang Li, Changsong Xu, Junling Wang

Nature Communications

DOI

2025

Silicon Nanowire Gate‐All‐Around Cold Source MOSFET With Ultralow Power Dissipation: A Machine‐Learning‐Hamiltonian Accelerated Design

Kang Wang, Menglin Huang, Zhenxing Dai, Saichao Yan, Zhi‐Xin Guo, Hongjun Xiang, Xingao Gong, Shiyou Chen

Advanced Functional Materials

DOI

2025

Orbital Order Triggered Out-of-Plane Ferroelectricity in Magnetic Transition Metal Dihalide Monolayers

X. Luo, Xu He, Rui Wang, Hongjun Xiang, Jin-Zhu Zhao

Nano Letters

DOI

2025

Role of domain walls on imprint and fatigue in HfO 2 -based ferroelectrics

Muting Xie, Hongyu Yu, Binhua Zhang, Changsong Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2025

Prediction of local electric polarization using graph neural networks

Yuxing Ma, Yingwei Chen, Binhua Zhang, Yali Yang, Hongyu Yu, Xin-Gao Gong, Yang Zhong, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2025

Deterministic and efficient switching of sliding ferroelectrics

Shihan Deng, Hongyu Yu, Junyi Ji, Changsong Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2025

Spin-charge-orbital order in nickelate superconductors

Binhua Zhang, Changsong Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2025

Efficient electric field control of the magnetic phase in bilayer magnets via interlayer hopping modulation

Jianwei Liu, J. H. Feng, Hongjun Xiang, Zhengfei Dai, Zhi‐Xin Guo

Physical review. B./Physical review. B

DOI

2025

Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians

Changwei Zhang, Yang Zhong, Zhi-Guo Tao, Xinming Qin, Honghui Shang, Zhenggang Lan, Oleg V. Prezhdo, Xin-Gao Gong, Weibin Chu, Hongjun Xiang

Nature Communications

DOI

2025

Intrinsic Breakdown Strength: Theoretical Derivation and First-Principles Calculations

Shixu Liu, Hongjun Xiang, Xin-Gao Gong, Ji‐Hui Yang

Physical Review Letters

DOI

2025

Mechanism of Type-II Multiferroicity in Pure and Al-Doped CuFeO 2

Weiqin Zhu, Panshuo Wang, Haoran Zhu, Haiyan Zhu, Xueyang Li, Jun Zhao, Changsong Xu, Hongjun Xiang

Physical Review Letters

DOI

2025

Topological interfacial states at phase boundaries in two-dimensional ferroelectric bismuth

Wei Luo, Yang Zhong, Hongyu Yu, Muting Xie, Yingwei Chen, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2025

Transferable machine learning approach for predicting electronic structures of charged defects

Yuxing Ma, Hongyu Yu, Yang Zhong, Shimao Chen, Xingao Gong, Hongjun Xiang

Applied Physics Letters

DOI

2025

Symmetry Strategy for Rapid Discovery of Abundant Fractional Quantum Ferroelectrics

Guoliang Yu, Junyi Ji, Yingwei Chen, Changsong Xu, Hongjun Xiang

Physical Review Letters

DOI

2024

电子结构与物性计算前沿与展望

Hongjun Xiang, Xiangang Wan

SCIENTIA SINICA Physica, Mechanica & Astronomica

DOI

2024

Universal Machine Learning Kohn–Sham Hamiltonian for Materials

Yang 阳 Zhong 钟，Hongyu Yu，Jihui Yang，Xingyu Guo，Hongjun Xiang，Xingao Gong

Chinese Physics Letters

DOI

2024

Efficient prediction of potential energy surface and physical properties with Kolmogorov-Arnold Networks

Rui Wang, Hongyu Yu, Yang Zhong, Hongjun Xiang

Journal of Materials Informatics

DOI

2024

Effects of Kitaev interaction on magnetic order and anisotropy

Lianchuang Li, Binhua Zhang, Zefeng Chen, Changsong Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2024

Unraveling atomistic and electronic origins of multiaxial magnetic anisotropy

Boyu Liu, Xueyang Li, Junsheng Feng, Changsong Xu, Hongjun Xiang

Science China Physics Mechanics and Astronomy

DOI

2024

Author Correction: Fractional quantum ferroelectricity

Junyi Ji, Guoliang Yu, Changsong Xu, Hongjun Xiang

Nature Communications

DOI

2024

Physics-informed time-reversal equivariant neural network potential for magnetic materials

Hongyu Yu, Boyu Liu, Yang Zhong, Liangliang Hong, Junyi Ji, Changsong Xu, Xingao Gong, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2024

Electronic and magnetic origins of unconventional charge density wave in kagome FeGe

Binhua Zhang, Junyi Ji, Changsong Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2024

Tunable Ultrafast Charge Transfer across Homojunction Interface

Zhi-Guo Tao, Shihan Deng, Oleg V. Prezhdo, Hongjun Xiang, Weibin Chu, Xingao Gong

Journal of the American Chemical Society

DOI

2024

Accelerating the calculation of electron–phonon coupling strength with machine learning

Yang Zhong, Shixu Liu, Binhua Zhang, Zhiguo Tao, Yuting Sun, Weibin Chu, Xingao Gong, Ji‐Hui Yang, Hongjun Xiang

Nature Computational Science

DOI

2024

Strain-induced bent domains in ferroelectric nitrides

Zhijun Jiang, Zhenlong Zhang, Charles Paillard, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2024

Identifying Direct Bandgap Silicon Structures with High-Throughput Search and Machine Learning Methods

Rui Wang, Hongyu Yu, Yang Zhong, Hongjun Xiang

The Journal of Physical Chemistry C

DOI

2024

Origin of zigzag antiferromagnetic order in X PS 3 ( X = Fe , Ni ) monolayers

Ping Li, Xueyang Li, J. H. Feng, Jinyang Ni, Zhi‐Xin Guo, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2024

Large photostriction near the phase boundary in BiFe O 3 under varying epitaxial strain

Yali Yang, Carmel Dansou, Charles Paillard, Jiangang He, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2024

Spin-dependent graph neural network potential for magnetic materials

Hongyu Yu, Yang Zhong, Liangliang Hong, Changsong Xu, Wei Ren, Xin-Gao Gong, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2024

Rotational magnetoelectric switching in orthorhombic multiferroics

Li Xu, Hao Tian, Lan Chen, Hongjun Xiang, Jun‐Ming Liu, L. Bellaïche, Di Wu, Yurong Yang

npj Computational Materials

DOI

2024

Electro-optic properties from ab initio calculations in two-dimensional materials

Zhijun Jiang, Hongjun Xiang, L. Bellaïche, Charles Paillard

Physical review. B./Physical review. B

DOI

2024

Evaluating Gilbert damping in magnetic insulators from first-principles

Liangliang Hong, Changsong Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2024

Ferroelectric switching assisted by laser illumination

Jiabin Chen, Liangliang Hong, Bing Qiang Huang, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2024

Atomistic Origin of Diverse Charge Density Wave States in CsV3Sb5

Binhua Zhang, Hengxin Tan, Binghai Yan, Changsong Xu, Hongjun Xiang

Physical Review Letters

DOI

2024

Bilayer stacking ferrovalley materials without breaking time-reversal and spatial-inversion symmetry

Guoliang Yu, Junyi Ji, Changsong Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2024

Fractional quantum ferroelectricity

Junyi Ji, Guoliang Yu, Changsong Xu, Hongjun Xiang

Nature Communications

DOI

2023

Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer

Chaoyu He, Yujie Liao, Tao Ouyang, Huimin Zhang, Hongjun Xiang, Jianxin Zhong

Fundamental Research

DOI

2023

Out-of-plane ferroelectricity and robust magnetoelectricity in quasi-two-dimensional materials

Xue‐Zeng Lu, Hui-Min Zhang, Ying Zhou, Tong Zhu, Hongjun Xiang, Shuai Dong, Hiroshi Kageyama, James M. Rondinelli

Science Advances

DOI

2023

First-Principles Approaches to Magnetoelectric Multiferroics

Changsong Xu, Hongyu Yu, Junling Wang, Hongjun Xiang

Annual Review of Condensed Matter Physics

DOI

2023

Toward Ultimate Memory with Single-Molecule Multiferroics

Yali Yang, Liangliang Hong, L. Bellaïche, Hongjun Xiang

Journal of the American Chemical Society

DOI

2023

Transferable equivariant graph neural networks for the Hamiltonians of molecules and solids

Yang Zhong, Hongyu Yu, Mao Su, Xin-Gao Gong, Hongjun Xiang

npj Computational Materials

DOI

2023

Reducing the magnetic dead layer to one unit cell in ultrathin films of manganites using spin-orbit coupling

Biying Ye, Boyu Liu, Yang Yin, Huanyu Zhang, Yi Zhu, Zhifei Zhu, Wentao Liao, Wenping Gao, Hangwen Guo, Xiaodong Zhou, Wenbin Wang, Changlin Zheng, Lifeng Yin, Yinyan Zhu, Hongjun Xiang, Jian Shen

Physical review. B./Physical review. B

DOI

2023

Realistic Spin Model for Multiferroic NiI2

Xuanyi Li, Changsong Xu, Boyu Liu, Xueyang Li, L. Bellaïche, Hongjun Xiang

Physical Review Letters

DOI

2023

A General Tensor Prediction Framework Based on Graph Neural Networks

Yang Zhong, Hongyu Yu, Xin-Gao Gong, Hongjun Xiang

The Journal of Physical Chemistry Letters

DOI

2023

Constraining spin directions in density functional theory calculations by imposing a local magnetic field

Yingwei Chen, Yali Yang, Changsong Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2023

Nonlinear phonon Hall effects in ferroelectrics: Existence and nonvolatile electrical control

Wei Luo, Junyi Ji, Peng Chen, Yang Xu, Lifa Zhang, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2023

Light-induced magnetic phase transition in van der Waals antiferromagnets

Jiabin Chen, Yang Li, Hongyu Yu, Yali Yang, Heng Jin, Bing Qiang Huang, Hongjun Xiang

Science China Physics Mechanics and Astronomy

DOI

2023

Moiré magnetic exchange interactions in twisted magnets

Baishun Yang, Yang Li, Hongjun Xiang, Hai‐Qing Lin, Bing Qiang Huang

Nature Computational Science

DOI

2023

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

Mao Su, Ji‐Hui Yang, Hongjun Xiang, Xin-Gao Gong

Machine Learning Science and Technology

DOI

2023

General Theory for Bilayer Stacking Ferroelectricity

Junyi Ji, Guoliang Yu, Changsong Xu, Hongjun Xiang

Physical Review Letters

DOI

2023

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

Tongtong Huang, Yingjie Lyu, Huaixun Huyan, Jinyang Ni, Sahar Saremi, Yujia Wang, Xingxu Yan, Di Yi, Qing He, Lane W. Martin, Hongjun Xiang, Xiaoqing Q. Pan, Pu Yu

Advanced Electronic Materials

DOI

2023

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

Hui-Min Zhang, Yang Zhong, Chuying Ouyang, Xin-Gao Gong, Hongjun Xiang

The Journal of Chemical Physics

DOI

2023

Significantly Enhanced Room-Temperature Ferromagnetism in Multiferroic EuFeO 3−δ Thin Films

Hao Li, Yali Yang, Shiqing Deng, Hui Liu, Tianyu Li, Yuzhu Song, He Bai, Tao Zhu, Jiaou Wang, Huanhua Wang, Er‐Jia Guo, Xianran Xing, Hongjun Xiang, Jun Chen

Nano Letters

DOI

2023

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

Feng‐Liang Liu, Yiqing Hao, Jinyang Ni, Yongsheng Zhao, Dongzhou Zhang, G. Fabbris, D. Haskel, Shaobo Cheng, Xiaoshan Xu, Lifeng Yin, Hongjun Xiang, Jun Zhao, Xujie Lü, Wenbin Wang, Jian Shen, Wenge Yang

npj Quantum Materials

DOI

2022

Microscopic Magnetic Origin of Rhombohedral Distortion in NiO

Guangmeng He, Huimin Zhang, Jinyang Ni, Boyu Liu, Changsong Xu, Hongjun Xiang

Chinese Physics Letters

DOI

2022

Computational studies on magnetism and ferroelectricity

Ke Xu, Junsheng Feng, Hongjun Xiang

Chinese Physics B

DOI

2022

Ferroelectricity in Charge-Ordering Crystals with Centrosymmetric Lattices

Yali Yang, L. Bellaïche, Hongjun Xiang

Chinese Physics Letters

DOI

2022

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

Li Xu, Hao Tian, Hong Jian Zhao, Changsong Xu, Meng Ye, Lan Chen, Hongjun Xiang, Jun‐Ming Liu, L. Bellaïche, Di Wu, Yurong Yang

Physical review. B./Physical review. B

DOI

2022

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

Qiang Li, Tian Miao, Huimin Zhang, Weiyan Lin, Wenhao He, Yang Zhong, Lifen Xiang, Lina Deng, Biying Ye, Qian Shi, Yinyan Zhu, Hangwen Guo, Wenbin Wang, Changlin Zheng, Lifeng Yin, Xiaodong Zhou, Hongjun Xiang, Jian Shen

Nature Communications

DOI

2022

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

Zhijun Jiang, Charles Paillard, Hugh Churchill, Minggang Xia, Shengli Zhang, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2022

Two-Dimensional Organic–Inorganic Room-Temperature Multiferroics

Yali Yang, Junyi Ji, Junsheng Feng, Shiyou Chen, L. Bellaïche, Hongjun Xiang

Journal of the American Chemical Society

DOI

2022

Photo-Induced Effects in Ferroelectrics & Multiferroics: Opportunities and Challenges

Charles Paillard, Shenglan Hao, Brahim Dkhil, Zhijun Jiang, Hongjun Xiang, L. Bellaïche

HAL (Le Centre pour la Communication Scientifique Directe)

2022

Complex spin Hamiltonian represented by an artificial neural network

Hongyu Yu, Changsong Xu, Xueyang Li, Feng Lou, L. Bellaïche, Zhenpeng Hu, Xin-Gao Gong, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2022

Convert Widespread Paraelectric Perovskite to Ferroelectrics

Hongwei Wang, Fujie Tang, Massimiliano Stengel, Hongjun Xiang, Qi An, Tony Low, Xifan Wu

Physical Review Letters

DOI

2022

Role of oxygen vacancies in colossal polarization in SmFeO 3−δ thin films

Hao Li, Yali Yang, Shiqing Deng, Linxing Zhang, Sheng Cheng, Er‐Jia Guo, Tao Zhu, Huanhua Wang, Jiaou Wang, Mei Wu, Peng Gao, Hongjun Xiang, Xianran Xing, Jun Chen

Science Advances

DOI

2022

Electrical Energy Storage From First Principles

Zhijun Jiang, Bin Xu, Sergey Prosandeev, Jorge Íñiguez, Hongjun Xiang, L. Bellaïche

Frontiers in Electronic Materials

DOI

2022

Assembling Diverse Skyrmionic Phases in Fe 3 GeTe 2 Monolayers

Changsong Xu, Xueyang Li, Peng Chen, Yun Zhang, Hongjun Xiang, L. Bellaïche

Advanced Materials

DOI

2022

Symmetry-protected full-space persistent spin texture in two-dimensional materials

Junyi Ji, Feng Lou, Rui Yu, J. S. Feng, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2021

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

Yilin Zhang, Yueyu Zhang, Jinyang Ni, Ji‐Hui Yang, Hongjun Xiang, Xin-Gao Gong

Chinese Physics Letters

DOI

2021

PASP: Property analysis and simulation package for materials

Feng Lou, Xueyang Li, Junyi Ji, Hongyu Yu, J. S. Feng, X. G. Gong, Hongjun Xiang

The Journal of Chemical Physics

DOI

2021

Giant Biquadratic Exchange in 2D Magnets and Its Role in Stabilizing Ferromagnetism of NiCl2 Monolayers

J. Y. Ni, X. Y. Li, Danila Amoroso, X. He, J. S. Feng, Erjun Kan, Silvia Picozzi, Hongjun Xiang

Physical Review Letters

DOI

2021

Revisiting structural phases in some perovskites: The case of BaCeO3

Yali Yang, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2021

Ultrahigh energy storage density in epitaxial AlN/ScN superlattices

Zhijun Jiang, Bin Xu, Hongjun Xiang, L. Bellaïche

Physical Review Materials

DOI

2021

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

Jing Li, Junsheng Feng, PanShuo Wang, Erjun Kan, Hongjun Xiang

Science China Physics Mechanics and Astronomy

DOI

2021

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

Yali Yang, Feng Lou, Hongjun Xiang

Nano Letters

DOI

2021

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

Zhuo Li, Jinlian Lu, Lei Jin, Ján Rusz, Vancho Kocevski, Hideto Yanagihara, Eiji Kita, Joachim Mayer, Rafal E. Dunin‐Borkowski, Hongjun Xiang, Xiaoyan Zhong

Advanced Functional Materials

DOI

2021

Spin Hamiltonians in Magnets: Theories and Computations

Xueyang Li, Hongyu Yu, Feng Lou, Junsheng Feng, Myung‐Hwan Whangbo, Hongjun Xiang

Molecules

DOI

2021

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

Hai Wei, Yali Yang, Shiyou Chen, Hongjun Xiang

Nature Communications

DOI

2020

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

Changsong Xu, Junsheng Feng, Sergei Prokhorenko, Yousra Nahas, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2020

Fully Boron-Sheet-Based Field Effect Transistors from First-Principles: Inverse Design of Semiconducting Boron Sheets

Yilin Zhang, Ji‐Hui Yang, Hongjun Xiang, Xin-Gao Gong

The Journal of Physical Chemistry Letters

DOI

2020

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

Ke Xu, Guijie Liang, Yu Feng, Hongjun Xiang, Junsheng Feng

Physical review. B./Physical review. B

DOI

2020

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

Zexin Feng, Peixin Qin, Yali Yang, Han Yan, Huixin Guo, Xiaoning Wang, Xiaorong Zhou, Yuyan Han, Jiabao Yi, Dongchen Qi, Xiaojiang Yu, Mark B. H. Breese, Xin Zhang, Haojiang Wu, Hongyu Chen, Hongjun Xiang, Chengbao Jiang, Zhiqi Liu

Acta Materialia

DOI

2020

Towards two-dimensional room temperature multiferroics

Hongjun Xiang

National Science Review

DOI

2020

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

Temuujin Bayaraa, Changsong Xu, Yali Yang, Hongjun Xiang, L. Bellaïche

Physical Review Letters

DOI

2020

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

Feng Lou, Teng Gu, Junyi Ji, Junsheng Feng, Hongjun Xiang, Alessandro Stroppa

npj Computational Materials

DOI

2020

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

Changsong Xu, Peng Chen, Hengxin Tan, Yurong Yang, Hongjun Xiang, L. Bellaïche

Physical Review Letters

DOI

2020

Linear Versus Nonlinear Electro-Optic Effects in Materials

Zhijun Jiang, Charles Paillard, Hongjun Xiang, L. Bellaïche

Physical Review Letters

DOI

2020

Berezinskii-Kosterlitz-Thouless phase in two-dimensional ferroelectrics

Changsong Xu, Yousra Nahas, Sergei Prokhorenko, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2020

Intralayer ferromagnetism between S = 5 2 ions in MnB i 2 T e 4 : Role of empty Bi p states

Jing Li, Jinyang Ni, Xueyang Li, H.-J. Koo, Myung Hwan Whangbo, J. S. Feng, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2020

Two-dimensional topological semimetals protected by symmorphic symmetries

Wei Luo, Junyi Ji, Jinlian Lu, Xiuwen Zhang, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2020

Constructing realistic effective spin Hamiltonians with machine learning approaches

Xue-Yang Li, Feng Lou, Xin-Gao Gong, Hongjun Xiang

New Journal of Physics

DOI

2020

Electron quantum interference in epitaxial antiferromagnetic NiO thin films

Jia Xu, Feng Lou, Mengwen Jia, Gong Chen, Chao Zhou, Qian Li, Kai Liu, Andreas K. Schmid, Hongjun Xiang, Yizheng Wu

AIP Advances

DOI

2020

Quantum paraelectricity of BaFe12O19

Xuefeng Zhang, Qi-Jun Ye, Hongjun Xiang, Xin-Zheng Li

Physical review. B./Physical review. B

DOI

2020

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

Tian Miao, Lina Deng, Wenting Yang, Jinyang Ni, Changlin Zheng, Joanne Etheridge, Shasha Wang, Hao Liu, Hanxuan Lin, Yang Yu, Qian Shi, Peng Cai, Yinyan Zhu, Tieying Yang, Xingmin Zhang, Xingyu Gao, Chuanying Xi, Mingliang Tian, Xiaoshan Wu, Hongjun Xiang, Elbio R. Dagotto, Lifeng Yin, Jian Shen

Proceedings of the National Academy of Sciences

DOI

2020

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

Changsong Xu, Junsheng Feng, Mitsuaki Kawamura, Youhei Yamaji, Yousra Nahas, Sergei Prokhorenko, Yang Qi, Hongjun Xiang, L. Bellaïche

Physical Review Letters

DOI

2019

Interplay of Strain and Magnetism in FeSe Monolayers*

Yun Xie, Junsheng Feng, Hongjun Xiang, Xin-Gao Gong

Chinese Physics Letters

DOI

2019

Pressure-induced large enhancement of Néel temperature and electric polarization in the hexagonal multiferroic L u 0.5 S c 0.5 Fe O 3

Feng‐Liang Liu, Changsong Xu, Shoudong Shen, Nana Li, Hangwen Guo, Xujie Lü, Hongjun Xiang, L. Bellaïche, Jun Zhao, Lifeng Yin, Wenge Yang, Wenbin Wang, Jian Shen

Physical review. B./Physical review. B

DOI

2019

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

Jian Xu, Changsong Xu, Jianbo Liu, L. Bellaïche, Hongjun Xiang, Baixin Liu, Bing Qiang Huang

npj Computational Materials

DOI

2019

Band splitting with vanishing spin polarizations in noncentrosymmetric crystals

Kai Liu, Wei Luo, Junyi Ji, Paolo Barone, Silvia Picozzi, Hongjun Xiang

Nature Communications

DOI

2019

Van der Waals engineering of magnetism

Ji‐Hui Yang, Hongjun Xiang

Nature Materials

DOI

2019

Interfacial engineering to improve Cu2ZnSnX4 (X = S, Se) solar cell efficiency

Haoyuan Gu, Ji‐Hui Yang, Shiyou Chen, Hongjun Xiang, Xiu Gong

APL Materials

DOI

2019

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

Zhijun Jiang, Charles Paillard, David H. Vanderbilt, Hongjun Xiang, L. Bellaïche

Physical Review Letters

DOI

2019

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

Hao‐Bo Li, Feng Lou, Yujia Wang, Yang Zhang, Qinghua Zhang, Dong Wu, Zhuolu Li, Meng Wang, Tongtong Huang, Yingjie Lyu, Jingwen Guo, Tianzhe Chen, Yang Wu, Elke Arenholz, Nianpeng Lu, Nanlin Wang, Qing He, Lin Gu, Jing Zhu, Ce‐Wen Nan, Xiaoyan Zhong, Hongjun Xiang, Pu Yu

Advanced Science

DOI

2019

Ultra-High-Temperature Ferromagnetism in Intrinsic Tetrahedral Semiconductors

Chengxi Huang, Junsheng Feng, Jian Zhou, Hongjun Xiang, Kaiming Deng, Erjun Kan

Journal of the American Chemical Society

DOI

2019

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

Lan Chen, Changsong Xu, Hao Tian, Hongjun Xiang, Jorge Íñiguez, Yurong Yang, L. Bellaïche

Physical Review Letters

DOI

2019

Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions

Myung‐Hwan Whangbo, Hongjun Xiang, Hyun‐Joo Koo, Elijah E. Gordon, Jerry L. Whitten

Inorganic Chemistry

DOI

2019

Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO3 Ultrathin Films

Jinlian Lu, Chen Gong, Wei Luo, Jorge Íñiguez, L. Bellaïche, Hongjun Xiang

Physical Review Letters

DOI

2019

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

Feng Lou, Wei Luo, Junsheng Feng, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2019

Realizing Magnetoelectric Coupling with Hydrogen Intercalation

Jinyang Ni, Pengbo Wang, J. L. Lu, Hongjun Xiang

Physical Review Letters

DOI

2019

Magnetoelectricity in multiferroics: a theoretical perspective

Shuai Dong, Hongjun Xiang, Elbio R. Dagotto

National Science Review

DOI

2019

Pressure-induced reversible framework rearrangement and increased polarization in the polar [NH 4 ][Cd(HCOO) 3 ] hybrid perovskite

Juan Manuel Bermúdez‐García, Alberto García‐Fernández, Adrián Andrada‐Chacón, Javier Sánchez-Benítez, Wei Ren, Shunbo Hu, Teng Gu, Hongjun Xiang, Małgorzata Biczysko, Socorro Castro‐García, Manuel Sánchez‐Andújar, Alessandro Stroppa, M. A. Señarı́s-Rodrı́guez

Inorganic Chemistry Frontiers

DOI

2018

Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH 3 NH 3 PbI 3 *

Yueyu Zhang, Shiyou Chen, Peng Xu, Hongjun Xiang, Xin-Gao Gong, Aron Walsh, Su‐Huai Wei

Chinese Physics Letters

DOI

2018

Magnetic origin of phase stability in cubic γ-MoN

Xu Zheng, Huili Wang, Xiaohui Yu, Junsheng Feng, Xi Shen, Sijia Zhang, Rong Yang, Xuefeng Zhou, Yue Xu, Richeng Yu, Hongjun Xiang, Zhenpeng Hu, Changqing Jin, Ruifeng Zhang, Su‐Huai Wei, Jiantao Han, Yusheng Zhao, Hui Li, Shanmin Wang

Applied Physics Letters

DOI

2018

Revisiting spin cycloids in multiferroic BiFeO3

Bin Xu, Bertrand Dupé, Changsong Xu, Hongjun Xiang, L. Bellaïche

Physical review. B./Physical review. B

DOI

2018

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

Changsong Xu, Junsheng Feng, Hongjun Xiang, L. Bellaïche

npj Computational Materials

DOI

2018

First-principles study of the magnetic interactions in honeycomb Na2IrO3

Yusheng Hou, Ji Yang, Hongjun Xiang, X. G. Gong

Physical review. B./Physical review. B

DOI

2018

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

Kendall D. Hughey, Amanda Clune, Michael O. Yokosuk, Jing Li, Nandita Abhyankar, X. X. Ding, Naresh S. Dalal, Hongjun Xiang, Dmitry Smirnov, John Singleton, Janice L. Musfeldt

Inorganic Chemistry

DOI

2018

Toward Intrinsic Room-Temperature Ferromagnetism in Two-Dimensional Semiconductors

Chengxi Huang, Junsheng Feng, Fang Wu, Dildar Ahmed, Bing Qiang Huang, Hongjun Xiang, Kaiming Deng, Erjun Kan

Journal of the American Chemical Society

DOI

2018

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

Hao Tian, Kuang Xiao-Yu, Ai-Jie Mao, Yurong Yang, Hongjun Xiang, Changsong Xu, S. Omid Sayedaghaee, Jorge Íñiguez, L. Bellaïche

Physical Review Materials

DOI

2018

Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films

Kai Liu, Jinlian Lu, Silvia Picozzi, L. Bellaïche, Hongjun Xiang

Physical Review Letters

DOI

2018

Strain-induced ferroelectricity and spin-lattice coupling in SrMn O 3 thin films

Jing Guo, Pengbo Wang, Yakun Yuan, Qing He, J. L. Lu, T. Z. Chen, S. Z. Yang, Yujia Wang, Rolf Erni, Marta D. Rossell, Venkatraman Gopalan, Hongjun Xiang, Y. Tokura, Pu Yu

Physical review. B./Physical review. B

DOI

2018

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

Huijun Gu, Yueyu Zhang, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Physical review. B./Physical review. B

DOI

2018

Experimental and 1st principles investigation of ordered - PSN

Pierre‐Eymeric Janolin, Charlotte Cochard, S. Grenier, Alexandre M. Bataille, Pavan Nukala, Thierry Roisnel, L. Bellaïche, Hongjun Xiang, Y. Yang, Emmanuelle Suard, Jean‐Michel Kiat, Z.G. Ye

HAL (Le Centre pour la Communication Scientifique Directe)

2018

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

Teng Gu, Timothy Scarbrough, Yurong Yang, Jorge Íñiguez, L. Bellaïche, Hongjun Xiang

Physical Review Letters

DOI

2018

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

J. S. Feng, Ke Xu, L. Bellaïche, Hongjun Xiang

New Journal of Physics

DOI

2018

Origin of Ferrimagnetism and Ferroelectricity in Room-Temperature Multiferroic ϵ−Fe2O3

K. Xu, J. S. Feng, Zhongmin Liu, Hongjun Xiang

Physical Review Applied

DOI

2018

Anisotropic in-plane thermal conductivity in multilayer silicene

Yang Zhou, Zhi‐Xin Guo, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Physics Letters A

DOI

2018

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

Chengxi Huang, Yongping Du, Haiping Wu, Hongjun Xiang, Kaiming Deng, Erjun Kan

Physical Review Letters

DOI

2018

Soft antiphase tilt of oxygen octahedra in the hybrid improper multiferroic Ca3Mn1.9Ti0.1O7

Feng Ye, Jinchen Wang, Jieming Sheng, Christina M. Hoffmann, Tianyu Gu, Hongjun Xiang, Wei Tian, Jamie J. Molaison, A. M. dos Santos, Masaaki Matsuda, Bryan C. Chakoumakos, Jaime A. Fernandez-Baca, Xin Tong, Bin Gao, Jae‐Wook Kim, Sang‐Wook Cheong

Physical review. B./Physical review. B

DOI

2018

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

Lifan Zhou, Hongkang Song, Kai Liu, Zhongzhi Luan, Peng Wang, Lei Sun, Shengwei Jiang, Hongjun Xiang, Yanbin Chen, Jun Du, Haifeng Ding, Ke Xia, Jiang Xiao, Di Wu

Science Advances

DOI

2017

Unusual Ferroelectricity in Two-Dimensional Perovskite Oxide Thin Films

Jinlian Lu, Wei Luo, Junsheng Feng, Hongjun Xiang

Nano Letters

DOI

2017

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

Wei Luo, Ke Xu, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2017

Phonon mode links ferroicities in multiferroic [(CH3)2NH2]Mn(HCOO)3

Kendall D. Hughey, Amanda Clune, Michael O. Yokosuk, Amal al-Wahish, Kenneth R. O’Neal, Shiyu Fan, Nandita Abhyankar, Hongjun Xiang, Zhiqiang Li, John Singleton, Naresh S. Dalal, Janice L. Musfeldt

Physical review. B./Physical review. B

DOI

2017

Electric‐Field‐Controlled Phase Transformation in WO 3 Thin Films through Hydrogen Evolution

Meng Wang, Shengchun Shen, Jinyang Ni, Nianpeng Lu, Zhuolu Li, Hao‐Bo Li, Shuzhen Yang, Tianzhe Chen, Jingwen Guo, Yujia Wang, Hongjun Xiang, Pu Yu

Advanced Materials

DOI

2017

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

Changsong Xu, Hongjun Xiang, L. Bellaïche

Advanced Electronic Materials

DOI

2017

Improper ferroelectricity at antiferromagnetic domain walls of perovskite oxides

Yali Yang, Hongjun Xiang, Hong‐jian Zhao, Alessandro Stroppa, Jincang Zhang, Shixun Cao, Jorge Íñiguez, L. Bellaïche, Wei Ren

Physical review. B./Physical review. B

DOI

2017

Magnetic Properties from the Perspectives of Electronic Hamiltonian

Myung‐Hwan Whangbo, Hongjun Xiang

DOI

2017

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

Yusheng Hou, Hongjun Xiang, X. G. Gong

Physical review. B./Physical review. B

DOI

2017

Rules and mechanisms governing octahedral tilts in perovskites under pressure

Hongjun Xiang, Mael Guennou, Jorge Íñiguez, J. Kreisel, L. Bellaïche

Physical review. B./Physical review. B

DOI

2017

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

Jin-Lian Lu, Wei Luo, Xue-Yang Li, Shengqi Yang, Juexian Cao, Xin-Gao Gong, Hongjun Xiang

Chinese Physics Letters

DOI

2017

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

Yueyu Zhang, Lang Li, Huijun Gu, Shiyou Chen, Zhi‐Pan Liu, Hongjun Xiang, Xin-Gao Gong

Physical review. B./Physical review. B

DOI

2017

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

H. P. Wang, Wei Luo, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2017

Designing new ferroelectrics with a general strategy

Ke Xu, Xue‐Zeng Lu, Hongjun Xiang

npj Quantum Materials

DOI

2017

Theoretical investigation on thermoelectric properties of Cu-based chalcopyrite compounds

Biao Wang, Hongjun Xiang, Tsuneyoshi Nakayama, Jun Zhou, Baowen Li

Physical review. B./Physical review. B

DOI

2016

Sodium Passivation of the Grain Boundaries in CuInSe 2 and Cu 2 ZnSnS 4 for High‐Efficiency Solar Cells

Chengyan Liu, Zhiming Li, Hong‐Yang Gu, Shiyou Chen, Hongjun Xiang, Xingao Gong

Advanced Energy Materials

DOI

2016

Prediction of two‐dimensional materials by the global optimization approach

Teng Gu, Wei Luo, Hongjun Xiang

Wiley Interdisciplinary Reviews Computational Molecular Science

DOI

2016

ChemInform Abstract: Two‐Dimensional Phosphorus Oxides as Energy and Information Materials.

Wei Luo, Hongjun Xiang

ChemInform

DOI

2016

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

Zhen‐Kun Yuan, Shiyou Chen, Yun Xie, Ji‐Sang Park, Hongjun Xiang, Xingao Gong, Su‐Huai Wei

Advanced Energy Materials

DOI

2016

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

Yueyu Zhang, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Carbon

DOI

2016

Two‐Dimensional Phosphorus Oxides as Energy and Information Materials

Wei Luo, Hongjun Xiang

Angewandte Chemie

DOI

2016

Orbital-frustration-induced ordering in semiconductor alloys

Kai Liu, Wan‐Jian Yin, Shiyou Chen, Xin-Gao Gong, Su‐Huai Wei, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2016

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

Chengyan Liu, Yue-yu Zhang, Yusheng Hou, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Physical review. B./Physical review. B

DOI

2016

Anisotropic symmetric exchange as a new mechanism for multiferroicity

J. S. Feng, Hongjun Xiang

Physical review. B./Physical review. B

DOI

2016

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

Y S Hou, Hongjun Xiang, X G Gong

New Journal of Physics

DOI

2016

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, Myung‐Hwan Whangbo

The Journal of Chemical Physics

DOI

2016

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

Elijah E. Gordon, Ke Xu, Hongjun Xiang, Annette Bussmann‐Holder, Reinhard Karl Kremer, Arndt Simon, Jürgen Köhler, Myung‐Hwan Whangbo

Angewandte Chemie

DOI

2016

Orbital Delocalization and Enhancement of Magnetic Interactions in Perovskite Oxyhydrides

Kai Liu, Yusheng Hou, Xin-Gao Gong, Hongjun Xiang

Scientific Reports

DOI

2016

Giant biquadratic interaction-induced magnetic anisotropy in the iron-based superconductor AxFe2−ySe2

Hai-Feng Zhu, Hai-Yuan Cao, Yun Xie, Yusheng Hou, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Physical review. B./Physical review. B

DOI

2016

Thermal conductivity of disordered two-dimensional binary alloys

Yang Zhou, Zhi‐Xin Guo, Hai-Yuan Cao, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Nanoscale

DOI

2015

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

Myung‐Hwan Whangbo, Elijah E. Gordon, Hongjun Xiang, Hyun‐Joo Koo, C. Lee

Accounts of Chemical Research

DOI

2015

Structural evolution and optoelectronic applications of multilayer silicene

Zhi‐Xin Guo, Yueyu Zhang, Hongjun Xiang, Xin-Gao Gong, Atsushi Oshiyama

Physical Review B

DOI

2015

Microscopic mechanism of spin-order induced improper ferroelectric polarization

P.S. Wang, Xue‐Zeng Lu, Xin-Gao Gong, Hongjun Xiang

Computational Materials Science

DOI

2015

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

Zhen‐Kun Yuan, Shiyou Chen, Hongjun Xiang, Xingao Gong, Aron Walsh, Ji‐Sang Park, Ingrid R. Repins, Su‐Huai Wei

Advanced Functional Materials

DOI

2015

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

Ke Xu, Hongjun Xiang

Physical Review B

DOI

2015

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

Yusheng Hou, Hongjun Xiang, X. G. Gong

Scientific Reports

DOI

2015

Three-step approach for computing band offsets and its application to inorganic ABX3 halide perovskites

Lang Li, Yueyu Zhang, Peng Xu, Shiyou Chen, Hongjun Xiang, Xiu Gong

Physical Review B

DOI

2015

Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface

Yun Xie, Hai-Yuan Cao, Yang Zhou, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Scientific Reports

DOI

2015

Predicting a Ferrimagnetic Phase of Zn2FeOsO6 with Strong Magnetoelectric Coupling

Pengbo Wang, W. Ren, L. Bellaïche, Hongjun Xiang

Physical Review Letters

DOI

2015

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

Wei Luo, Hongjun Xiang

Nano Letters

DOI

2015

General microscopic model of magnetoelastic coupling from first principles

X. Z. Lu, Xifan Wu, Hongjun Xiang

Physical Review B

DOI

2015

Antiferromagnetic ground state with pair-checkerboard order in FeSe

Hai-Yuan Cao, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Physical Review B

DOI

2014

磁致多铁性物理与新材料设计

董帅，向红军

《物理》

2014

Inverse design of materials by multi-objective differential evolution

Yueyu Zhang, Weiguo Gao, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong

Computational Materials Science

DOI

2014

Prediction of Silicon-Based Layered Structures for Optoelectronic Applications

Wei Luo, Yanming Ma, Xin-Gao Gong, Hongjun Xiang

Journal of the American Chemical Society

DOI

2014

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

Jia Liu, Hyun‐Joo Koo, Hongjun Xiang, Reinhard Karl Kremer, Myung‐Hwan Whangbo

The Journal of Chemical Physics

DOI

2014

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

Peng Xu, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong, Su‐Huai Wei

Chemistry of Materials

DOI

2014

Designing asymmetric multiferroics with strong magnetoelectric coupling

X. Z. Lu, Hongjun Xiang

Physical Review B

DOI

2014

Origin of polar distortion in LiNbO3 -type “ferroelectric” metals: Role of A -site instability and short-range interactions

Hongjun Xiang

Physical Review B

DOI

2014

Polarization enhancement in perovskite superlattices by oxygen octahedral tilts

Xue‐Zeng Lu, Xin-Gao Gong, Hongjun Xiang

Computational Materials Science

DOI

2014

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

Congcong Wang, Shiyou Chen, Ji‐Hui Yang, Lang Li, Hongjun Xiang, Xin-Gao Gong, Aron Walsh, Su‐Huai Wei

Chemistry of Materials

DOI

2014

Xianget al.Reply:

Hongjun Xiang, Bing Qiang Huang, Erjun Kan, Su‐Huai Wei, Xing Gong

Physical Review Letters

DOI

2014

Neutron Scattering Measurements of Spatially Anisotropic Magnetic Exchange Interactions in Semiconducting K0.85Fe1.54Se2 ( TN=280 K )

Jun Zhao, Yao Shen, R. J. Birgeneau, Miao Gao, Zhong-Yi Lu, D. H. Lee, X. Z. Lu, Hongjun Xiang, Douglas L. Abernathy, Yang Zhao

Physical Review Letters

DOI

2014

Interface Structure Prediction from First-Principles

Xin Zhao, Qiang Shu, Manh Cuong Nguyen, Yangang Wang, Min Ji, Hongjun Xiang, Kai‐Ming Ho, Xin-Gao Gong, Cai‐Zhuang Wang

The Journal of Physical Chemistry C

DOI

2014

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

P. S. Wang, Hongjun Xiang

Physical Review X

DOI

2014

Intrinsic insulating ferromagnetism in manganese oxide thin films

Yusheng Hou, Hongjun Xiang, X. G. Gong

Physical Review B

DOI

2014

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

Hou-Zun Chen, Yueyu Zhang, Xin-Gao Gong, Hongjun Xiang

The Journal of Physical Chemistry C

DOI

2014

Interfacial effects on the spin density wave in FeSe/SrTiO 3 thin films

Hai-Yuan Cao, Shiyong Tan, Hongjun Xiang, D. L. Feng, Xin-Gao Gong

Physical Review B

DOI

2014

What are grain boundary structures in graphene?

Zhenglu Li, Zhiming Li, Hai-Yuan Cao, Ji‐Hui Yang, Qiang Shu, Yueyu Zhang, Hongjun Xiang, Xin-Gao Gong

Nanoscale

DOI

2013

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

Lang Li, Ji‐Hui Yang, Heng-Rui Liu, Hongjun Xiang, Xiu Gong

Physics Letters A

DOI

2013

Chemical Functionalization of Silicene: Spontaneous Structural Transition and Exotic Electronic Properties

Bing Qiang Huang, Hongjun Xiang, Su‐Huai Wei

Physical Review Letters

DOI

2013

Prediction of a multiferroic state with large electric polarization in tensile-strained TbMnO 3

Yusheng Hou, J. H. Yang, X. G. Gong, Hongjun Xiang

Physical Review B

DOI

2013

Unified model of ferroelectricity induced by spin order

Hongjun Xiang, Pengbo Wang, Myung‐Hwan Whangbo, Xin-Gao Gong

Physical Review B

DOI

2013

Stability and electronic structure of Cu 2 ZnSnS 4 surfaces: First-principles study

Peng Xu, Shiyou Chen, Bing Qiang Huang, Hongjun Xiang, Xin-Gao Gong, Su‐Huai Wei

Physical Review B

DOI

2013

Cu 2 Zn(Sn,Ge)Se 4 and Cu 2 Zn(Sn,Si)Se 4 alloys as photovoltaic materials: Structural and electronic properties

Qiang Shu, Ji‐Hui Yang, Shiyou Chen, Bing Qiang Huang, Hongjun Xiang, Xin-Gao Gong, Su‐Huai Wei

Physical Review B

DOI

2013

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

Heng-Rui Liu, Ji-Hui Yang, Hongjun Xiang, X. G. Gong, Su-Huai Wei

Applied Physics Letters

DOI

2013

Two-Dimensional Hexagonal Transition-Metal Oxide for Spintronics

Erjun Kan, Ming Li, Shuanglin Hu, Chuanyun Xiao, Hongjun Xiang, Kaiming Deng

The Journal of Physical Chemistry Letters

DOI

2013

Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach

Hongjun Xiang, Bing Qiang Huang, Erjun Kan, Su‐Huai Wei, Xin-Gao Gong

Physical Review Letters

DOI

2013

Overcoming the Phase Inhomogeneity in Chemically Functionalized Graphene: The Case of Graphene Oxides

Bing Qiang Huang, Hongjun Xiang, Qiang Xu, Su‐Huai Wei

Physical Review Letters

DOI

2013

d magnetism in semiconductors through confining delocalized atomic orbitals

Erjun Kan, Fang Wu, Haiping Wu, Chuanyun Xiao, Hongjun Xiang, Kaiming Deng

Applied Physics Letters

DOI

2013

Self-stopping effects of lithium penetration into silicon nanowires

Lang Li, Chuanding Dong, Guohong Chen, Ji‐Hui Yang, Xiao Ying Gu, Hongjun Xiang, Ruqian Wu, Xin-Gao Gong

Nanoscale

DOI

2012

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

Qiang Shu, Yang Yang, Yingteng Zhai, D. Y. Sun, Hongjun Xiang, X. G. Gong

Nanoscale

DOI

2012

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

Heng-Rui Liu, Ji-Hui Yang, Yueyu Zhang, Shiyou Chen, Aron Walsh, Hongjun Xiang, Xin-Gao Gong, Su‐Huai Wei

Physical Chemistry Chemical Physics

DOI

2012

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

Heng-Rui Liu, Shiyou Chen, Yingteng Zhai, Hongjun Xiang, X. G. Gong, Su‐Huai Wei

Journal of Applied Physics

DOI

2012

Helicoidal magnetic structure and ferroelectric polarization in Cu 3 Nb 2 O 8

Zhenglu Li, Myung Hwan Whangbo, X. G. Gong, Hongjun Xiang

Physical Review B

DOI

2012

ChemInform Abstract: 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.

Jerry L. Jr. Bettis, Hongjun Xiang, Myung‐Hwan Whangbo

ChemInform

DOI

2012

Magnetic properties and energy-mapping analysis

Hongjun Xiang, Changhoon Lee, Hyun‐Joo Koo, Xin-Gao Gong, Myung‐Hwan Whangbo

Dalton Transactions

DOI

2012

Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity in Cu2OSeO3

J. H. Yang, Z. L. Li, X. Z. Lu, Myung Hwan Whangbo, Su‐Huai Wei, Xin-Gao Gong, Hongjun Xiang

Physical Review Letters

DOI

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

Jerry L. Jr. Bettis, Hongjun Xiang, Myung‐Hwan Whangbo

Chemistry of Materials

DOI

2012

Unexpected large thermal rectification in asymmetric grain boundary of graphene

Hai-Yuan Cao, Hongjun Xiang, Xin-Gao Gong

Solid State Communications

DOI

2012

Si 3 AlP: A New Promising Material for Solar Cell Absorber

Ji‐Hui Yang, Yingteng Zhai, Hengrui Liu, Hongjun Xiang, Xin-Gao Gong, Su‐Huai Wei

Journal of the American Chemical Society

DOI

2012

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

C. Lee, Erjun Kan, Hongjun Xiang, Reinhard Karl Kremer, Seung-Hun Lee, Zenji Hiroi, Myung‐Hwan Whangbo

Inorganic Chemistry

DOI

2012

Effective Control of the Charge and Magnetic States of Transition-Metal Atoms on Single-Layer Boron Nitride

Bing Qiang Huang, Hongjun Xiang, Jaejun Yu, Su‐Huai Wei

Physical Review Letters

DOI

2012

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

X. Z. Lu, Myung Hwan Whangbo, Shuai Dong, Xin-Gao Gong, Hongjun Xiang

Physical Review Letters

DOI

2012

An Optimized Ultraviolet‐A Light Photodetector with Wide‐Range Photoresponse Based on ZnS/ZnO Biaxial Nanobelt (Adv. Mater. 17/2012)

Linfeng Hu, Jian Yan, Meiyong Liao, Hongjun Xiang, Xin-Gao Gong, Lide Zhang, Xiaosheng Fang

Advanced Materials

DOI

2012

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

Linfeng Hu, Jian Yan, Meiyong Liao, Hongjun Xiang, Xin-Gao Gong, Lide Zhang, Xiaosheng Fang

Advanced Materials

DOI

2012

Strong single-ion anisotropy and anisotropic interactions of magnetic adatoms induced by topological surface states

Z. L. Li, Ji‐Hui Yang, Gengsheng Chen, Myung Hwan Whangbo, Hongjun Xiang, Xing Gong

Physical Review B

DOI

2012

Enhancing magnetic vacancies in semiconductors by strain

Erjun Kan, Fang Wu, Yuemei Zhang, Hongjun Xiang, Ruifeng Lu, Chuanyun Xiao, Kaiming Deng, Haibin Su

Applied Physics Letters

DOI

2012

Ordered Semiconducting Nitrogen-Graphene Alloys

Hongjun Xiang, B. Huang, Zhenyu Li, Su‐Huai Wei, Jinlong Yang, X. G. Gong

Physical Review X

DOI

2011

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

Hongjun Xiang, Erjun Kan, Su‐Huai Wei, Myung Hwan Whangbo, Xin-Gao Gong

Physical Review B

DOI

2011

Π-Bond maximization of graphene in hydrogen addition reactions

Xingfa Gao, Yuliang Zhao, Bo Liu, Hongjun Xiang, Shengbai Zhang

Nanoscale

DOI

2011

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

Heng-Rui Liu, Hongjun Xiang, X. G. Gong

The Journal of Chemical Physics

DOI

2011

Layer and size dependence of thermal conductivity in multilayer graphene nanoribbons

Hai-Yuan Cao, Zhi‐Xin Guo, Hongjun Xiang, Xin-Gao Gong

Physics Letters A

DOI

2011

General Theory for the Ferroelectric Polarization Induced by Spin-Spiral Order

Hongjun Xiang, Erjun Kan, Yuemei Zhang, Myung‐Hwan Whangbo, Xin-Gao Gong

Physical Review Letters

DOI

2011

Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method

Xinyu Luo, Jihui Yang, Hanyu Liu, Xiaojun Wu, Yanchao Wang, Yanming Ma, Su-Huai Wei, Xingao Gong, Hongjun Xiang

Journal of the American Chemical Society

DOI

2011

Structural diversity and electronic properties of Cu 2 Sn X3 ( X=S , Se): A first-principles investigation

Ying-Teng Zhai, Shiyou Chen, Ji‐Hui Yang, Hongjun Xiang, Xin-Gao Gong, Aron Walsh, Joongoo Kang, Su‐Huai Wei

Physical Review B

DOI

2011

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

Erjun Kan, Fang Wu, Hongjun Xiang, Jinlong Yang, Myung‐Hwan Whangbo

The Journal of Physical Chemistry C

DOI

2011

First-principles study of defect properties of zinc blende MgTe

Ji‐Hui Yang, Shiyou Chen, Hongjun Xiang, Xin-Gao Gong, Su‐Huai Wei

Physical Review B

DOI

2011

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

Xiao Ying Gu, Jinlong Liu, Jihui Yang, Hongjun Xiang, Xin-Gao Gong, Yongyao Xia

The Journal of Physical Chemistry C

DOI

2011

Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin- 12 pyrochlore R2 V 2 O 7

Hongjun Xiang, Erjun Kan, Myung‐Hwan Whangbo, C. Lee, Su‐Huai Wei, X. G. Gong

Physical Review B

DOI

2011

Controlling doping in graphene through a SiC substrate: A first-principles study

Bing Qiang Huang, Hongjun Xiang, Su‐Huai Wei

Physical Review B

DOI

2011

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, Antoine Villesuzanne, Myung‐Hwan Whangbo

Inorganic Chemistry

DOI

2010

Thermodynamically stable single-side hydrogenated graphene

Hongjun Xiang, Erjun Kan, Su‐Huai Wei, X. G. Gong, Myung Hwan Whangbo

Physical Review B

DOI

2010

Linear scaling electronic structure calculations with numerical atomic basis set

Honghui Shang, Hongjun Xiang, Zhenyu Li, Jinlong Yang

International Reviews in Physical Chemistry

DOI

2010

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

Erjun Kan, Hongjun Xiang, Fang Wu, Chuan Tian, C. Lee, Jinlong Yang, Myung Hwan Whangbo

Applied Physics Letters

DOI

2010

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

C. Lee, Erjun Kan, Hongjun Xiang, Myung‐Hwan Whangbo

Chemistry of Materials

DOI

2010

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

Hongjun Xiang, Su‐Huai Wei, Xin-Gao Gong

Physical Review B

DOI

2010

Ferrimagnetism in zigzag graphene nanoribbons induced by main-group adatoms

Erjun Kan, Hongjun Xiang, Fang Wu, C. Lee, Jinlong Yang, Myung‐Hwan Whangbo

Applied Physics Letters

DOI

2006

纳米材料的理论研究及线性标度电子结构方法的发展

向红军

《中国科学技术大学》

精选作品

期刊论文

Hidden integer quantum ferroelectricity in chiral tellurium

Dimensional crossover and local strain induced deflection of the spin spiral state in multiferroic NiI2

Grain tailoring enables robust high-temperature ferroelectricity in ultrathin Hf1–xZrxO2 films

Machine learning Hamiltonian enables scalable and accurate defect calculations: the case of oxygen vacancies in amorphous SiO2

Nonadiabatic Molecular Dynamics on Real-Time Excited-State Surfaces via Machine Learning Hamiltonians

Machine‐Learning Hamiltonians for Predicting Formation Energies of Charged Defects From Small to Large Supercells

Capturing long-range interactions with a reciprocal-space neural network

Strength of Kitaev interaction in Na3Co2SbO6 and Na3Ni2BiO6

Fractional Quantum Multiferroics from Coupling of Fractional Quantum Ferroelectricity and Altermagnetism

A universal spin–orbit-coupled Hamiltonian model for accelerated quantum material discovery

发现Bi微晶中的高阶拓扑体边对应关系、拓扑棱态环路和近邻超导电性（英文）

ABACUS: An electronic structure analysis package for the AI era.

Microscopic Evidence of Spin-Driven Multiferroicity and Topological Spin Textures in Monolayer NiI 2

Designing flat-band materials through compact localized state clusters

General First-Principles Approach to Crystals in Finite Magnetic Fields

Prediction of Room Temperature Ferroelectricity in Subnano Silicon Thin Films with an Antiferroelectric Ground State

Moiré-Induced Magnetoelectricity in Twisted Bilayer NiI 2

Recent Advances in Unconventional Ferroelectrics and Multiferroics

Efficient construction of effective Hamiltonians with a hybrid machine learning method

Design and Theory of Switchable Linear Magnetoelectricity by Ferroelectricity in Type-I Multiferroics

Revealing higher-order topological bulk-boundary correspondence in bismuth crystal with spin-helical hinge state loop and proximity superconductivity

Piezomagnetism-driven magnetoelectric coupling in altermagnetic multiferroic K 3 Cr 2 F 7

Sub-nanosecond polarization switching with anomalous kinetics in vdW ferroelectric WTe2

Silicon Nanowire Gate‐All‐Around Cold Source MOSFET With Ultralow Power Dissipation: A Machine‐Learning‐Hamiltonian Accelerated Design

Orbital Order Triggered Out-of-Plane Ferroelectricity in Magnetic Transition Metal Dihalide Monolayers

Role of domain walls on imprint and fatigue in HfO 2 -based ferroelectrics

Prediction of local electric polarization using graph neural networks

Deterministic and efficient switching of sliding ferroelectrics

Spin-charge-orbital order in nickelate superconductors

Efficient electric field control of the magnetic phase in bilayer magnets via interlayer hopping modulation

Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians

Intrinsic Breakdown Strength: Theoretical Derivation and First-Principles Calculations

Mechanism of Type-II Multiferroicity in Pure and Al-Doped CuFeO 2

Topological interfacial states at phase boundaries in two-dimensional ferroelectric bismuth

Transferable machine learning approach for predicting electronic structures of charged defects

Symmetry Strategy for Rapid Discovery of Abundant Fractional Quantum Ferroelectrics

电子结构与物性计算前沿与展望

Universal Machine Learning Kohn–Sham Hamiltonian for Materials

Efficient prediction of potential energy surface and physical properties with Kolmogorov-Arnold Networks

Effects of Kitaev interaction on magnetic order and anisotropy

Unraveling atomistic and electronic origins of multiaxial magnetic anisotropy

Author Correction: Fractional quantum ferroelectricity

Physics-informed time-reversal equivariant neural network potential for magnetic materials

Electronic and magnetic origins of unconventional charge density wave in kagome FeGe

Tunable Ultrafast Charge Transfer across Homojunction Interface

Accelerating the calculation of electron–phonon coupling strength with machine learning

Strain-induced bent domains in ferroelectric nitrides

Identifying Direct Bandgap Silicon Structures with High-Throughput Search and Machine Learning Methods

Origin of zigzag antiferromagnetic order in X PS 3 ( X = Fe , Ni ) monolayers

Large photostriction near the phase boundary in BiFe O 3 under varying epitaxial strain

Spin-dependent graph neural network potential for magnetic materials

Rotational magnetoelectric switching in orthorhombic multiferroics

Electro-optic properties from ab initio calculations in two-dimensional materials

Evaluating Gilbert damping in magnetic insulators from first-principles

Ferroelectric switching assisted by laser illumination

Atomistic Origin of Diverse Charge Density Wave States in CsV3Sb5

Bilayer stacking ferrovalley materials without breaking time-reversal and spatial-inversion symmetry

Fractional quantum ferroelectricity

Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer

Out-of-plane ferroelectricity and robust magnetoelectricity in quasi-two-dimensional materials

First-Principles Approaches to Magnetoelectric Multiferroics

Toward Ultimate Memory with Single-Molecule Multiferroics

Transferable equivariant graph neural networks for the Hamiltonians of molecules and solids

Reducing the magnetic dead layer to one unit cell in ultrathin films of manganites using spin-orbit coupling

Realistic Spin Model for Multiferroic NiI2

A General Tensor Prediction Framework Based on Graph Neural Networks

Constraining spin directions in density functional theory calculations by imposing a local magnetic field

Nonlinear phonon Hall effects in ferroelectrics: Existence and nonvolatile electrical control

Light-induced magnetic phase transition in van der Waals antiferromagnets

Moiré magnetic exchange interactions in twisted magnets

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

General Theory for Bilayer Stacking Ferroelectricity

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

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

Significantly Enhanced Room-Temperature Ferromagnetism in Multiferroic EuFeO 3−δ Thin Films

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

Microscopic Magnetic Origin of Rhombohedral Distortion in NiO

Computational studies on magnetism and ferroelectricity