Former Shanghai Qi Zhi Institute PI, Academician of the Chinese Academy of Sciences, Professor at Fudan University.
Academician of the Chinese Academy of Sciences, condensed matter physicist, and Director of the Key Laboratory of Computational Materials Science under the Ministry of Education. Primarily engaged in research on condensed matter system structures, electronic structures, and the development of computational methods.
Development of Machine Learning Potential Functions
Explore novel model architectures to enhance the accuracy of potential functions, particularly focusing on improving fitting precision for long-range interactions
Electronic Structure Calculation Methods
Conduct calculations and simulations to analyze the physical properties of intricate systems. Study the structure and physical characteristics of complex systems such as surfaces, interfaces, ferroelectrics, magnetism, and electrolytes
Dynamic Simulation and Materials Design Methods
Perform dynamic simulations to study the time-dependent evolution of ions and electrons within materials. Based on these simulations, engage in the theoretical design of innovative functional materials, including but not limited to optoelectronics, multiferroics, catalysis, and energy storage
94. Guanjian Cheng, Xin-Gao Gong, Wan-Jian Yin, De novo inverse materials design by combining optimization algorithm, universal potential and universal property model, Preprint at Research Square, 2023 查看PDF
93. Lu, Xue-Zeng; Zhang, Hui-Min; Zhou, Ying; Zhu, Tong; Xiang, Hongjun; Dong, Shuai; Kageyama, Hiroshi; Rondinelli, James M, Out-of-plane ferroelectricity and robust magnetoelectricity in quasi-two-dimensional materials, SCIENCE ADVANCES, 2023 查看PDF
92. Chen Jiabin[1] ; Li Yang[2] ; Yu Hongyu[3] ; Yang Yali[3] ; Jin Heng[2] ; Huang Bing[4] ; Xiang Hongjun, Light-induced magnetic phase transition in van der Waals antiferromagnets, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 2023 查看PDF
91. Yang, YL (Yang, Yali) [1] , [2] , [3] , [4] ; Hong, LL (Hong, Liangliang) [2] , [3] , [4] ; Bellaiche, L (Bellaiche, Laurent) [5] , [6] ; Xiang, HJ (Xiang, Hongjun), Toward Ultimate Mem
ory with Single-Molecule Multiferroics, OURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2023 查看PDF
90. Pei-Lin Kang, Zheng-Xin Yang, Cheng Shang, and Zhi-Pan Liu, Global Neural Network Potential with Explicit Many-Body Functions for Improved Deions of Complex Potential Energy Surface, Journal of Chemical Theory and Computation, 2023 查看PDF
89. Zhong, Y (Zhong, Yang) [1] , [2] , [3] ; Yu, HY (Yu, Hongyu) [1] , [2] , [3] ; Su, M (Su, Mao) [1] , [2] , [3] ; Gong, XA (Gong, Xingao) [1] , [2] , [3] ; Xiang, HJ (Xiang, Hongjun) , Transferable equivariant graph neural networks for the Hamiltonians of molecules and solids, NPJ COMPUTATIONAL MATERIALS, 2023 查看PDF
88. Su, M (Su, Mao) [1] , [3] ; Yang, JH (Yang, Ji-Hui) [1] , [2] ; Xiang, HJ (Xiang, Hong-Jun) [1] , [2] ; Gong, XG (Gong, Xin-Gao), Efficient determination of the Hamiltonian and electronic properties using graph neural network with complete local coordinates, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2023 查看PDF
87. Zhong, Y (Zhong, Yang) [1] , [2] , [3] ; Yu, HY (Yu, Hongyu) [1] , [2] , [3] ; Gong, XA (Gong, Xingao) [1] , [2] , [3] , [4] ; Xiang, HJ (Xiang, Hongjun) , A General Tensor Prediction Framework Based on Graph Neural Networks, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2023 查看PDF
86. Li, XY (Li, Xuanyi) [1] , [2] ; Xu, CS (Xu, Changsong) [1] , [2] , [3] ; Liu, BY (Liu, Boyu) [1] , [2] ; Li, XY (Li, Xueyang) [1] , [2] ; Bellaiche, L (Bellaiche, L.) [4] , [5] ; Xiang, HJ (Xiang, Hongjun) [1] , [2] , [3], Realistic Spin Model for Multiferroic NiI2, PHYSICAL REVIEW LETTERS, 2023 查看PDF
85. Chen, JB (Chen, Jiabin) [1] , [2] , [3] ; Li, Y (Li, Yang) [3] ; Yu, HY (Yu, Hongyu) [1] , [2] ; Yang, YL (Yang, Yali) [1] , [2] ; Jin, H (Jin, Heng) [3] ; Huang, B (Huang, Bing) [3] , [4] ; Xiang, HJ (Xiang, Hongjun), Light-induced magnetic phase transition in van der Waals antiferromagnetsv, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 2023 查看PDF
84. Chen, YW (Chen, Yingwei) [1] , [2] , [3] ; Yang, YL (Yang, Yali) [4] ; Xu, CS (Xu, Changsong) [1] , [2] , [3] ; Xiang, HJ (Xiang, Hongjun), Constraining spin directions in density functional theory calculations by imposing a local magnetic field, PHYSICAL REVIEW B, 2023 查看PDF
83. Song, SR (Song, Shiru) [1] ; Sun, YT (Sun, Yuting) [1] ; Liu, SX (Liu, Shixu) [1] ; Yang, JH (Yang, Ji-Hui) [1] , [2] ; Gong, XG (Gong, Xin-Gao), General rules and applications for screening high phonon-limited mobility in two-dimensional semiconductors, PHYSICAL REVIEW B, 2023 查看PDF
82. He Guangmeng ; Zhang Huimin; Ni Jinyang Liu Boyu; Xu Changsong ; Xiang Hongjun, Microscopic Magnetic Origin of Rhombohedral Distortion in NiO, CHINESE PHYSICS LETTERS, 2023 查看PDF
81. Zhang, P (Zhang, Pan) [1] , [2] ; Shang, C (Shang, Cheng) [2] , [3] ; Liu, ZP (Liu, Zhipan) [2] , [3] ; Yang, JH (Yang, Ji-Hui) [1] , [2] ; Gong, XG (Gong, Xin-Gao) , Origin of performance degradation in high-delithiation LixCoO2: insights from direct atomic simulations using global neural network potentials, JOURNAL OF MATERIALS CHEMISTRY A, 2023
80. Zhang, HM (Zhang, Huimin) [1] , [2] , [3] ; Zhong, Y (Zhong, Yang) [1] , [2] , [3] ; Ouyang, CY (Ouyang, Chuying) [4] ; Gong, XG (Gong, Xingao) [1] , [2] , [3] ; Xiang, HJ (Xiang, Hongjun), Theoretical study on the magnetic properties of cathode materials in the lithium-ion battery, JOURNAL OF CHEMICAL PHYSICS, 2023 查看PDF
79. Shang, C.,Liu, Z. P., Constructing machine learning potentials with active learning, Quantum Chemistry in the Age of Machine Learning (Book), 2023 查看PDF
78. Dongxiao Chen, Cheng Shang, Zhi-Pan Liu, Machine-Learning Atomic Simulation for Heterogeneous Catalysis, npj Computational Materials, 2023 查看PDF
77. Jili Li, Ye-Fei Li*, Zhi-Pan Liu, In situ Structure of Mo-doped Pt-Ni Catalyst during Electrochemical Oxygen Reduction Resolved from Machine Learning Based Grand Canonical Global Optimization, JACS Au 2023, 3, 4, 1162–1175, 2023 查看PDF
76. Ke-Xiang Zhang Zhi-Pan Liu, Electrochemical Hydrogen Evolution on Pt-based Catalysts from A Theoretical Perspective , J. Chem. Phys. 158, 141002 (2023) 查看PDF
75. Ji, Junyi; Yu, Guoliang; Xu, Changsong; Xiang, H J, General Theory for Bilayer Stacking Ferroelectricity, PHYSICAL REVIEW LETTERS, 2023
74. Song, SR (Song, Shiru) [1] ; Sun, YT (Sun, Yuting) [1] ; Liu, SX (Liu, Shixu) [1] ; Yang, JH (Yang, Ji-Hui) [1] , [2] ; Gong, XG (Gong, Xin-Gao), General rules and applications for screening high phonon-limited mobility in two-dimensional semiconductors, PHYSICAL REVIEW B, 2023
73. Zhang, P (Zhang, Pan) [1] , [2] ; Shang, C (Shang, Cheng) [2] , [3] ; Liu, ZP (Liu, Zhipan) [2] , [3] ; Yang, JH (Yang, Ji-Hui) [1] , [2] ; Gong, XG (Gong, Xin-Gao), Origin of performance degradation in high-delithiation LixCoO2: insights from direct atomic simulations using global neural network potentials, JOURNAL OF MATERIALS CHEMISTRY A, 2023
72. Hairui Bao, Bao Zhao, Jiayong Zhang, Yang Xue, Tong Zhou and Zhongqin Yang, Quantum anomalous Hall effect with high Chern numbers in functionalized square-octagon Sb monolayers, 2D Mater. 10 035004, 2023 查看PDF
71. Lu Liu, Ke Yang, Guangyu Wang, Di Lu, Yaozhenghang Ma, and Hua Wu, Contrasting electronic states of RuI3 and RuCl3, Phys. Rev. B 107, 165134, 2023 查看PDF
70. Guangyu Wang, Ke Yang, Yaozhenghang Ma, Lu Liu, Di Lu, Yuxuan Zhou, and Hua Wu, Superexchange Interactions and Magnetic Anisotropy in MnPSe3 Monolayer, Chin. Phys. Lett. 40, 077301, 2023 查看PDF
69. Tang, QY ; Yang, JH ; Liu, ZP ; Gong, XG, Directly Determining the Interface Structure and Band Offset of a Large-Lattice-Mismatched CdS/CdTe Heterostructure, CHINESE PHYSICS LETTERS, 2020 查看PDF
68. Lou, F ; Gu, T ; Ji, JY ; Feng, JS ; Xiang, HJ ; Stroppa, A, Tunable spin textures in polar antiferromagnetic hybrid organic-inorganic perovskites by electric and magnetic fields, NPJ COMPUTATIONAL MATERIALS, 2020
67. Bayaraa, T ; Xu, CS; Yang, YL; Xiang, HJ (Xiang, Hongjun) ; Bellaiche, L, Magnetic-Domain-Wall-Induced Electrical Polarization in Rare-Earth Iron Garnet Systems: A First-Principles Study, Physical Review Letters, 2020
66. Xu, CS ; Chen, P ; Tan, HX ; Yang, YR; Xiang, HJ ; Bellaiche, L, Electric-Field Switching of Magnetic Topological Charge in Type-I Multiferroics, PHYSICAL REVIEW LETTERS, 2020
65. Hongjun Xiang, Towards two-dimensional room temperature multiferroics, National Science Review 7, 1844, 2020
64. Dan-Dong Wang, Xin-Gao Gong, Ji-Hui Yang, Unusual interlayer coupling in layered Cu-based ternary chalcogenides CuMCh2(M=Sb, Bi; Ch=S, Se), Nanoscale, 2021
63. Pei-Lin Kang, Cheng Shang, Zhi-Pan Liu,, Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Deion, , Chinese Journal of Chemical Physics, 2021, 34, 583., 2021 查看PDF
62. Jing Li, JunSheng Feng, PanShuo Wang,ErJun Kan, and HongJun Xiang, Nature of spin-lattice coupling in two-dimensional CrI3 and CrGeTe3, Science China Physics Mechanics & Astronomy 64, 286811, 2021 查看PDF
61. Yali Yang, Feng Lou, and Hongjun Xiang, Cooperative nature of ferroelectricity in two-dimensional hybrid organic–inorganic perovskites, Nano Lett. 21, 3170, 2021 查看PDF
60. Xueyang Li,Hongyu Yu, Feng Lou, Junsheng Feng, Myung-Hwan Whangbo, and Hongjun Xiang, Spin Hamiltonians in Magnets: Theories and Computations, Molecules 26, 803, 2021 查看PDF
59. J. Y. Ni, X. Y. Li, D. Amoroso, X. He, J. S. Feng, E. J. Kan, S. Picozzi, and H. J. Xiang, Giant Biquadratic Exchange in 2D Magnets and Its Role in Stabilizing Ferromagnetism of Monolayers, Phys. Rev. Lett. 127, 247204, 2021 查看PDF
58. Pan Zhang, Ji-Hui Yang, and Xin-Gao Gong, Unusual defect properties in multivalent perovskite Cs2Au2I6: A first-principles study, Phys. Rev. Mater. 5, 085405, 2021 查看PDF
57. Ke Yang, Guangyu Wang, Lu Liu, Di Lu, and Hua Wu, Triaxial magnetic anisotropy in the two-dimensional ferromagnetic semiconductor CrSBr, Phys.Rev. B 104, 144416, 2021 查看PDF
56. Guangyu Wang, Lu Liu, Ke Yang, and Hua Wu, CrSbSe3: A pseudo one-dimensional ferromagnetic semiconductor, Phys. Rev. Mater. 5, 124412, 2021 查看PDF
55. Luo, L. H.,Huang, S. D.,Shang, C.,Liu, Z. P., Resolving Activation Entropy of CO Oxidation under the Solid-Gas and Solid-Liquid Conditions from Machine Learning Simulation, ACS Catalysis, 2022, 12, 6265, 2021 查看PDF
54. H. Huan, Y. Xue, B. Zhao, G. Y. Gao, H. R. Bao, and Z. Q. Yang, Strain-induced half-valley metals andtopological phase transitions in MBr2 monolayers (M = Ru, Os), Phys. Rev. B 104, 165427 (2021), 2021 查看PDF
53. L. Liu, B. Zhao, J. Y. Zhang, H. R. Bao, H. Huan, Y. Xue, Y. Li, and Z. Q. Yang, Prediction of coexistence of anomalous valley Hall and quantum anomalous Hall effects in breathing kagome-honeycomb lattices, Phys. Rev. B 104,165427 (2021), 2021 查看PDF
52. Jiang, ZJ ; Xu, B ; Xiang, HJ ; Bellaiche, L, Ultrahigh energy storage density in epitaxial AlN/ScN superlattices, PHYSICAL REVIEW MATERIALS, 2021 查看PDF
51. Gu, HY; Yin, WJ ; Gong, XG, Significant phonon anharmonicity drives phase transitions in CsPbI3, APPLIED PHYSICS LETTERS, 2021 查看PDF
50. Yiqing Hao, Yiqing Gu, Yimeng Gu, Erxi Feng, Huibo Cao, Songxue Chi, Hua Wu, and Jun Zhao , Magnetic Order and Its Interplay with Structure Phase Transition in van der Waals Ferromagnet VI3, Chin. Phys. Lett. 38, 096101, 2021 查看PDF
49. Menglin Huang, Shuaicheng Lu, Kanghua Li, Yue Lu, Chao Chen, Jiang Tang, Shiyou Chen, p-Type Antimony Selenide via Lead Doping, Solar RRL, 2021 查看PDF
48. Zenghua Cai, Yuning Wu, Shiyou Chen, Energy-dependent knock-on damage of organic–inorganic hybrid perovskites under electron beam irradiation: First-principles insights, Applied Physics Letters, 2021 查看PDF
47. Gu H Y, Gao W, Gong X G. , Hyperdynamics simulations with ab initio forces, JOURNAL OF CHEMICAL PHYSICS, 2021
46. Guo-Jun Zhu, Yong-Gang Xu, Xin-Gao Gong, Ji-Hui Yang, and Boris I. Yakobson, Dimensionality-Inhibited Chemical Doping in Two-Dimensional Semiconductors: The Phosphorene and MoS2 from Charge Correction Method, Nano Lett. 21, 6711 , 2021 查看PDF
45. Lou, F; Li, XY ; Ji, JY ; Yu, HY; Feng, JS; Gong, XG ; Xiang, HJ, PASP: Property analysis and simulation package for materials, JOURNAL OF CHEMICAL PHYSICS, 2021 查看PDF
44. Yu-ang Fan, Yingcheng Li, Yuting Hu, Yishan Li, Xinyue Long, Hongfeng Liu, Xiaodong Yang, Xinfang Nie, Jun Li, Tao Xin, Dawei Lu, Yidun Wan, Experimental realization of a topologically protected Hadamard gate via braiding Fibonacci anyons, arXiv:2210.12145 (Science under review), 2022 查看PDF
43. Yu Zhao, Shan Huang, Hongyu Wang, Yuting Hu, Yidun Wan, Exactly solvable Hamiltonian model of the doubled Ising and toric code topological phases separated by a gapped domain wall via anyon condensation, arXiv:2209.12750 (JHEP under review), 2022 查看PDF
42. Zichang Huang, Shan Huang, Yidun Wan, A saddle-point finder and its application to the spin foam model, arXiv:2206.11874 (PRD under review), 2022 查看PDF
41. Yuting Hu, Zichang Huang, Ling-Yan Hung, and Yidun Wan, Anyon condensation: coherent states, symmetry enriched topological phases, Goldstone theorem, and dynamical rearrangement of symmetry, J. High Energ. Phys. 2022, 26 (2022), 2022 查看PDF
40. Hongyu Wang, Yuting Hu, and Yidun Wan, Extend the Levin-Wen model to two-dimensional topological orders with gapped boundary junctions, J. High Energ. Phys. 2022, 88 (2022), 2022 查看PDF
39. Changsong Xu, Xueyang Li, Peng Chen, Yun Zhang, Hongjun Xiang*, L. Bellaiche*, Assembling diverse skyrmionic phases in Fe3GeTe2 monolayer: the role of multiple fourth order interactions, Adv. Mater. 34,2107779 (2022), 2022 查看PDF
38. Hongyu Yu#, Changsong Xu#, Xueyang Li, Feng Lou, L. Bellaiche, Zhenpeng Hu, Xingao Gong, and Hongjun Xiang*, Complex spin Hamiltonian represented by an artificial neural network, Physical Review B 105,174422(2022), 2022 查看PDF
37. Guangmeng He#, Huimin Zhang#, Jinyang Ni, Boyu Liu, Changsong Xu*, and Hongjun Xiang*, Microscopic Magnetic Origin of Rhombohedral Distortion in NiO, Chinese Physics Letters 39,067501(2022), 2022 查看PDF
36. Shiqing Deng#, Changsong Xu#, Shaobo Cheng, Wenbin Wang, Jing Zhu*, Yimei Zhu*, Jun Chen*, Self-Assembled LuFeO3/LuFe2O4 Heterostructure with Emergent Ferroic Orderings, Advanced Functional Materials ,202206050(2022), 2022 查看PDF
35. Wang J, Pan W, Sun DY., Efficient world-line-based quantum Monte Carlo method without Hubbard–Stratonovich transformation. , Scientific Reports 2022, 12(1): 8251., 2022 查看PDF
34. Zhao D, Liu F, Duan X, Sun D., Intrinsic disorder of dangling OH-bonds in the first water layer on noble metal surfaces. , Computational Materials Science 2022, 201: 110863., 2022 查看PDF
33. Zhang DM, Sun DY, Gong XG., Angell plot from the potential energy landscape perspective., Physical Review 2022, 106(6): 064129., 2022 查看PDF
32. Di Lu, Lu Liu, Yaozhenghang Ma, Ke Yang, and Hua Wu, A unique electronic state in a ferromagnetic semiconductor FeCl2 monolayer, J. Mater. Chem. C 10, 8009-8014, 2022 查看PDF
31. Ke Yang, Wenjing Xu, Di Lu, Yuxuan Zhou, Lu Liu, Yaozhenghang Ma, Guangyu Wang, and Hua Wu, Magnetic frustration in the cubic double perovskite Ba2NiIrO6, Phys.Rev. B 105, 184413, 2022 查看PDF
30. Di Lu, Ke Yang, Lu Liu, Guangyu Wang, and Hua Wu, Spin–Orbital States and Strong Antiferromagnetism of Layered Eu2SrFe2O6 and Sr3Fe2O4Cl2, Inorg. Chem. 61, 12692–12697, 2022 查看PDF
29. Zhongjie Wang, Lu Liu, Haoran Zheng, Meng Zhao, Ke Yang, Chunzheng Wang, Fang Yang, Hua Wu, and Chunlei Gao, Direct observation of the Mottness and p–d orbital hybridization in the epitaxial monolayer α-RuCl3, Nanoscale, 14, 11745-11749, 2022 查看PDF
28. Yuqiang Fang, Ke Yang, Enze Zhang, Shanshan Liu, Zehao Jia, Yuda Zhang, Hua Wu, Faxian Xiu, and Fuqiang Huang, Quasi-1D van der Waals Antiferromagnetic CrZr4Te14 with Large In-Plane Anisotropic Negative Magnetoresistance , Adv. Mater. 34, 2200145, 2022 查看PDF
27. Dan-Dong Wang, Xin-Gao Gong, Ji-Hui Yang, Semiconductor-to-metal transition from monolayer to bilayer blue phosphorous induced by extremely strong interlayer coupling: a first-principles study, Nanoscale 14, 4082, 2022 查看PDF
26. Mao Su, Ji-Hui Yang, Zhi-Pan Liu, Xin-Gao Gong, Exploring Large-Lattice-Mismatched Interfaces with Neural Network Potentials: The Case of the CdS/CdTe Heterostructure, J. Phys. Chem. C 126, 13366, 2022 查看PDF
25. Shanshan Wang, Menglin Huang, Yu-Ning Wu, Weibin Chu, Jin Zhao, Aron Walsh, Xin-Gao Gong, Su-Huai Wei, Shiyou Chen, Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations, Nature Computational Science 2, 486, 2022 查看PDF
24. Shiru Song, Ji-Hui Yang, Xin-Gao Gong, Abnormally weak intervalley electron scattering in MoS2 monolayer: insights from the matching between electron and phonon bands, Nanoscale 14, 12007, 2022 查看PDF
23. Hao Wu, Yi-Lin Zhang, Zhi-Xin Guo, Xin-Gao Gong, Anomalous high thermal conductivity in heavy element compounds with van der Waals interaction, Appl. Phys. Lett. 121, 182204, 2022 查看PDF
22. Yong-Gang Xu, Pan Zhang, Guo-Jun Zhu, Ji-Hui Yang, Xin-Gao Gong, Enhancing Hole Density and Suppressing Recombination Centers through Illumination in Kesterite Thin Film Solar Cells, J. Phys. Chem. Lett. 13, 11, 2474, 2022 查看PDF
21. Chen, D.,Shang, C.,Liu, Z. P., Automated search for optimal surface phases (ASOPs) in grand canonical ensemble powered by machine learning, Journal of Chemical Physics,2022, 156, 094104, 2022 查看PDF
20. Kang, P. L.,Shi, Y. F.,Shang, C.,Liu, Z. P., Artificial intelligence pathway search to resolve catalytic glycerol hydrogenolysis selectivity, Chemical Science,2022, 13, 8148, 2022 查看PDF
19. Li, F.,Cheng, X.,Lu, L. L.,Yin, Y. C.,Luo, J. D.,Lu, G.,Meng, Y. F.,Mo, H.,Tian, T.,Yang, J. T.,Wen, W.Liu, Z. P.,Zhang, G.,Shang, C.,Yao, H. B., Stable All-Solid-State Lithium Metal Batteries Enabled by Machine Learning Simulation Designed Halide Electrolytes, Nano Letters,2022,22, 2461, 2022 查看PDF
18. Li, Y. F.,Liu, Z. P., Smallest Stable Si/SiO2 Interface that Suppresses Quantum Tunneling from Machine-Learning-Based Global Search, Physical Review Letters,2022, 128, 226102, 2022 查看PDF
17. Ma, S.,Liu, Z. P., Zeolite-confined subnanometric PtSn mimicking mortise-and-tenon joinery for catalytic propane dehydrogenation, Nature Communications,2022, 13, 2716, 2022 查看PDF
16. Ma, S.,Liu, Z. P., Machine learning potential era of zeolite simulation, Chemical Science, 2022, 13, 5055, 2022 查看PDF
15. Shi, Y. F.,Kang, P. L.,Shang, C.,Liu, Z. P., Methanol Synthesis from CO2/CO Mixture on Cu-Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search, Journal of the American Chemical Society,2022, 144, 13401, 2022 查看PDF
14. L. Liu, H. Huan, Y. Xue, H. R. Bao, and Z. Q. Yang, Anisotropy-induced phase transitions in an intrinsic half-Chern insulator Ni2I2, Nanoscale 14, 13348 (2022), 2022 查看PDF
13. H. Huan, Y. Xue, B. Zhao, H. R. Bao, L. Liu, and Z. Q. Yang, Tunable Weyl half-semimetals in two-dimensional iron-based materials MFeSe (M = Tl, In, Ga), Phys. Rev. B 106,125404 (2022), 2022 查看PDF
12. X. J. Liu, J. Y. Zhang, Y. Wang, H. R. Bao, Y. Qi, and Z. Q. Yang, Prediction of high Curie-temperature intrinsic ferromagnetic semiconductors and quantum anomalous Hall states in XBr3 (X = Cu, Ag, Au) Monolayers, J. Mater. Chem. C, 10, 6497 (2022), 2022 查看PDF
11. H. R. Bao, B. Zhao, J. Zhang, Y. Xue, H. Huan, G. Y. Gao, and Z. Q. Yang, Trigonal multivalent polonium monolayers with intrinsic quantum spin Hall effects, Sci. Rep. 12, 2129(2022), 2022 查看PDF
10. Guanjian Cheng, Xin-Gao Gong & Wan-Jian Yin, Crystal structure prediction by combining graph network and optimization algorithm, Nature Communications 13, 1492 (2022) , 2022 查看PDF
9. Gao-Yuan Chen, Zhen-Dong Guo, Xin-Gao Gong, Wan-JianYin, Kinetic pathway of γ-to-δ phase transition in CsPbI3, Chem 8, 3120-3129, 2022 查看PDF
8. Yang, YL ; Bellaiche, L ; Xiang, HJ , Ferroelectricity in Charge-Ordering Crystals with Centrosymmetric Lattices, CHINESE PHYSICS LETTERS, 2022 查看PDF
7. Li, H ; Yang, YL ; Deng, SQ; Zhang, LX; Cheng, S ; Guo, EJ ; Zhu, T ; Wang, HH; Wang, JO ; Wu, M ; Gao, P; Xiang, HJ ; Xing, XR ; Chen, J, Role of oxygen vacancies in colossal polarization in SmFeO3-delta thin films, SCIENCE ADVANCES, 2022 查看PDF
6. Li, Q; Miao, T ; Zhang, HM; Lin, WY; He, WH ; Zhong, Y; Xiang, LF ; Deng, LN ; Ye, BY ; Shi, Q ; Zhu, YY ; Guo, HW ; Wang, WB ; Zheng, CL ; Yin, LF ; Zhou, XD; Xiang, HJ; Shen, J, Electronically phase separated nano-network in antiferromagnetic insulating LaMnO3/PrMnO3/CaMnO3 tricolor superlattice, NATURE COMMUNICATIONS, 2022 查看PDF
5. Yang, YL; Ji, JY; Feng, JS ; Chen, SY ; Bellaiche, L ; Xiang, HJ, Two-Dimensional Organic-Inorganic Room-Temperature Multiferroics, Journal of the American Chemical Society, 2022
4. Dingrong Liu, Zenghua Cai, Yu-Ning Wu and Shiyou Chen, First-principles identification of V-I + Cu-i defect cluster in cuprous iodide: origin of red light photoluminescence, Nanotechnology, 2022 查看PDF
3. Menglin Huang, Shanshan Wang, Tao Zhang, and Shiyou Chen, Searching for Band-Dispersive and Defect-Tolerant Semiconductors from Element Substitution in Topological Materials, Journal of the American Chemical Society, 2022 查看PDF
2. Shanshan Wang, Menglin Huang, Yu-Ning Wu, and Shiyou Chen, Formation of Bi−Bi Dimers in Heavily Bi-Doped Lead Halide Perovskites: Origin of Carrier Density Saturation, Physical Review Applied, 2022 查看PDF
1. Yingcheng Li, Tao Xin, Chudan Qiu, Keren Li, Gangqin Liu, Jun Li, Yidun Wan, Dawei Lu, Dynamical-invariant-based holonomic quantum gates: Theory and experiment, Fundamental Research, 2022, 2022 查看PDF
