RG2
Crystal-space traveler

课题组用RG2 完成的研究成果34篇（1PRL, 8PRB, 3JPCL, 1Nanoscale）   【查看组外成果】

X. Shi,Chaoyu He*,C. J. Pickard*, C. Tang* and J. Zhong, Stochastic generation of complex crystal structures combining group and graph theory with application to carbon, Physical Review B 97,014104, 2018, (RG2 方法) 被PRL, NC, NSR, PRB等引用190多次，被选中Kaleidoscope.

  1. Chaoyu He*, X. Shi, S. J. Clark, J. Li, C. J. Pickard*, T. Ouyang, C. Zhang, C. Tang and J. Zhong, Complex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles, Physical Review Letters 121, 175701, 2018.
  2. H. Yin, X. Shi, Chaoyu He*, M. Martinez-Canales*, J. Li, C. J. Pickard*, C. Tang, T. Ouyang, C. Zhang and J. Zhong, Stone-Wales graphene: A two-dimensional carbon semimetal with magic stability, Physical Review B (R) 99, 041405, 2019.
  3. Z. H. Gong, X. Shi, J. Li*, S. F. Li, Chaoyu He*, T. Ouyang, C. Zhang, C. Tang and J. Zhong, Theoretical prediction of a low-energy Stone-Wales graphene with intrinsic type-III Dirac-cone, Physical Review B 101, 155427, 2020.
  4. N. Zhou, P. Zhou*, J. Li, Chaoyu He*, J.X.Zhong, Si-Cmma: A silicon thin film with excellent stability and Dirac nodal loop, Physical Review B 100, 115425, 2019.
  5. Yuwen Zhang, Tao Ouyang*, Chaoyu He*, Jin Li and Chao Tang*, Monolayer group-V binary compounds BiP and SbP with ultrahigh piezoelectricity and stability, Physical Review Materials, 7, 016001, 2023.
  6. Yujie Liao, ChaoBo Luo, Chao Tang, Chaoyu He* and Jianxing Zhong, First-principles prediction of the missed Pmmn phase for a GaTe monolayer as a new two-dimensional semiconductor，Scripta Materialia, 223, 115073, 2023.
  7. Yalan Wei, JiaXin Li, XhiZhi Shi, Jin Li and Choayu He*, First-principles study on the electronic, mechanical and optical properties for silicon allotropes in hexagonal 2–7 stacking orders, Scripta Materialia, 219,114843, 2022.
  8.  Laiyuan Su, Shifang Li, Jin Li* , Choayu He*, Xu-Tao Zeng, Xian-Lei Sheng*, Tao Ouyang, Chunxiao Zhang, Chao Tang and Jianxin Zhong, I4/mcm-Si48: An Ideal Topological Nodal-Line Semimetal, ACS Materials Lett., 4, 1726,  2022.
  9.  P Zhang, T Ouyang, C Tang, Chaoyu He, J Li, C Zhang, M Hu, J Zhong, The intrinsic thermal transport properties of the biphenylene network and the influence of hydrogenation: a first-principles study, Journal of Materials Chemistry C, 9, 16945, 2021. 
  10. Pei Zhang, Tao Ouyang, Jin Li, Chaoyu He, Yuanping Chen, Chunxiao Zhang, Chao Tang, Jianxin Zhong, Tunable topologically nontrivial states in newly discovered graphyne allotropes: from Dirac nodal grid to Dirac nodal loop, Nanotechnology 32,485705, 2021.
  11. XiZhi Shi, ShiFang Li, Jin Li, Tao Ouyang, ChunXiao Zhang, Chao Tang, Chaoyu He*, JianXin Zhong, High-Throughput Screening of Two-Dimensional Planar sp2 Carbon Space Associated with a Labeled Quotient Graph, Journal of Physical Chemistry Letters, 12, 11511, 2021.
  12. Yujie Liao, XiZhi Shi, Tao Ouyang, Jin Li*, ChunXiao Zhang, Chao Tang, Chaoyu He*, JianXin Zhong, New Two-Dimensional Wide Band Gap Hydrocarbon Insulator by Hydrogenation of a Biphenylene Sheet, Journal of Physical Chemistry Letters, 12, 8889, 2021.
  13. Jin Li, ShiFang Li, Tao Ouyang*, C.X. Zhang, Chao Tang, Chaoyu He*, J. X. Zhong, Two-Dimensional Carbon Allotropes and Nanoribbons based on 2,6-Polyazulene Chains: Stacking Stabilities and Electronic Properties, Journal of Physical Chemistry Letters, 12, 732 , 2021.
  14. Pinlan Yan, Tao Ouyang*, Chaoyu He*, Jin Li*, C. X. Zhang, C. Tang and J. X. Zhong, Newly discovered graphyne allotrope with rare and robust Dirac node loop, Nanoscale, 13, 3564, 2021.
  15. Tao Ouyang,* Chunfeng Cui, Xizhi Shi, Chaoyu He*, Jin Li, Chunxiao Zhang, Chao Tang, and Jianxin Zhong, Systematic Enumeration of Low-Energy Graphyne Allotropes Based on a Coordination-Constrained Searching Strategy, Physica Status Solidi-RRL, 14, 2000437, 2020.
  16. Luneng Zhao, XiZhi Shi, Jin Li*, Tao Ouyang, ChunXiao Zhang, Chao Tang, Chaoyu He* and JianxXin Zhong, New structure candidates for the experimentally synthesized heptazine-based and triazine-based two dimensional graphitic carbon nitride, Physica E, 128, 114535, 2021.
  17. Z. R. Gao, H. P. Xiao, C. X. Zhang*, Chaoyu He* and J. X. Zhong, Ferromagnetism triggered by nitrogen defects in graphitic carbon nitride, Journal of Physics D: Applied Physics, 53, 495002, 2020.
  18. N. Jiao, P. Zhou, Chaoyu He* J. J. He, X. L. Liu and  L. Z. Sun*, Low-Energy GeP Monolayers with Natural Type-II Homojunctions for SunLight-Driven Water Splitting,  Physica Status Solidi-RRL, 13, 1900470, 2019.
  19. Z.Q. Li, X.Z. Shi, Chaoyu He*, T. Ouyang, J.Li, C.X. Zhang, S.F. Zhang, C. Tang*, R.A Römer, J.X. Zhong*, Ge3P2: New Viable Two-Dimensional Semiconductors with Ultrahigh Carrier Mobility, Applied Surface Science 497, 143803, 2019.
  20. P. L. Sun, Chaoyu He*, C. X. Zhang, H. P. Xiao*, and J. X. Zhong, First-principles prediction of three new graphitic C3N4 allotropes with potentials for application in sun-light-driven water splitting, Physica B, 562, 131, 2019.
  21. X. Yang, Chaoyu He*, X. Shi, J. Li, C. Zhang, C. Tang and J. Zhong, First-principles prediction of two hexagonal silicon crystals as potential absorbing layer materials for solar-cell application, Journal of Applied Physics 124 , 163107, 2018.
  22. JiaJian Zhou, Yuwen Zhang, Chaoyu He, Tao Ouyang, Jin Li and ChaoTang, First-principles study of structure prediction and electronic properties of two-dimensional SiP2 allotropes, Acta Physica Sinica, 71, 236101 (2022).
  23. Yujie Liao, XiZhi Shi, ChaoBo Luo and Chaoyu He*, Diamond-XII: a new type of exotix cubic carbon allotrope, Materials Advance, 4, 709, 2023.
  24. Heng Lei, Tao Ouyang, Chaoyu He*, Jin Li and Chao Tang, Monolayer group IV monochalcogenides T-MX (M = Sn, Ge; X = S, Se) with fine piezoelectric performance and stability, Applied Physics Letters, 122, 062903, 2023.
  25. Chunfeng Cui ,Yuwen Zhang ,Tao Ouyang, Mingxing Chen , Chao Tang, Qiao Chen, Chaoyu He , Jin Li , and Jianxin Zhong, On-the-fly machine learning potential accelerated accurate prediction of lattice thermal conductivity of metastable silicon crystals, Physical Review Materials, 7, 033803, 2023. 
  26. Mingxin Zhang, Chaoyu He* and Jianxin Zhong, Two-dimensional borophane semiconductor: a first-principles Calculation, Journal of Physics D: Applied Physics, 57,385109,2024.
  27. Pinglan Yan, Shifang Li, Jin Li, Chaoyu He,Tao Ouyang, Chao Tang and Jianxin Zhong, Silicon pseudo-Dirac nodal-sphere semimetal from high-throughput structure screening，PHYSICAL REVIEW B 110, 085150,2024. 
  28. Shifang Li, Xizhi Shi, Jin Li, Chaoyu He*, Tao Ouyang, Chao Tang and Jianxin Zhong, Spin-orbital coupling induced isolated flat band in bismuthene with k-dependent spin texture, PHYSICAL REVIEW B 110, 115115, 2024.
  29. Chaoyu He*, Sifang Li, YuWen Zhang, ZhenTao Fu, Jin Li, and Jianxin Zhong, Isolated zero-energy flat bands and intrinsic magnetism in carbon monolayers, PHYSICAL REVIEW B 111, L081404, 2025.
  30. Chaoyu He,Yujie Liao,Tao Ouyang,Huimin Zhang,Hongjun Xiang,Jianxin Zhong,Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer, Fundamental Research, 5,138,2025.
  31. Manqi You, Chaoyu He*, Gencai Guo and Jianxin Zhong, Natural and intrinsic vacancies in two-dimensional g-C3N4 for trapping isolated B and C atoms as color centers, PHYSICAL REVIEW B 111, 245429, 2025.
  32. Jiangping Yan, Xizhi Shi and Chaoyu He#, Complete catalog of 1:2:1 B/C/N distribution in diamond supercells, PHYSICAL REVIEW B 112, 014105, 2025.
  33. Yalan Wei, Shifang Li, Xizhi Shi and Chaoyu He*, Low-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphs, IUCrJ,12,2025, https://doi.org/10.1107/S2052252525005810.
  34. Yang Li, Pinglan Yan, Chaoyu He, Tao Ouyang, Chao Tang, Jianxin Zhong, and Jin Li, Two Direct Bandgap Silicon Phases from High-Throughput Structure Screening, Phys. Status Solidi RRL, 2500007, 2025.
  35. Zicheng Wang, Zhenqing Li, Chaoyu He, Size Effects on the Electronic and Mechanical Properties of Diamond-XII: A Machine Learning Potential Study, Physica Status Solidi RRL, 2500156,2025.

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Random method  based on Group and Graph  theory  
(RG2) for crystal structure prediction

基于群论、图论和随机策略的晶体结构预测方法