RG2

Crystal-space traveler


主要研究方向：

2015-2017，第一性原理方法对磷烯边缘重构结构及物性进行预测；

2015-2018，第4族元素通用紧束缚代码（能带）编写及参数拟合；

2017-2021，基于周期性图论和随机策略的晶体结构预测方法及其应用；

2022-:准晶体格子及准晶体结构原子模型搜索方法探索；

师习之，博士，湘潭大学物理与光电工程学院，讲师；

2005-2009年，湘潭大学物理学学士；2015-2021年，湘潭大学凝聚态物理博士；


近年来与其合作者（湘潭大学何朝宇教授）结合群论、图论和随机策略发展了全新的晶体结构搜索方法和软件RG2（登记号：2020SR0295721；网址:www.crystal-rg2.cn），基于这一创新性方法和软件（RG2）共发表SCI学术论文20余篇（包括1篇二作PRL, 1篇一作PRB, 2篇共一PRB，1篇通信PRB, 1篇一作JPCL，1篇一作JPD和1篇共一Physica E等），相关研究成果被Phys. Rev. Lett., Phys. Rev. X.和Phys. Rev. B.等重要学术期刊引用560多次。


发表的研究论文：


  1. X. Z. 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), SCI 二区TOP期刊，IF=3.84, （开发晶体结构搜索代码RG2）被PRL, PRX, NSR, NC和PRB等引用192次. (被选中Kaleidoscope)
  2.  Chaoyu He*, X. Z. 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), SCI 一区 TOP期刊，IF=8.84, 被PRB等引用130多次.
  3.  H. Yin (本科生), X. Z. Shi (共同一作), 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), SCI 二区TOP期刊，IF=3.84, (指导15级本科生参与科研), 被PRB等引用150多次.
  4. Z. H. Gong (本科生), X. Z. Shi (共同一作), 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(15), 155427 (2020), SCI 二区TOP期刊，IF=3.84, (指导16级本科生参与科研)，被Carbon等引用88次.
  5. X. Z. 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) ,SCI 一区TOP期刊，IF=6.71，被PRB等引用60多次.
  6. Luneng Zhao(本科生), X. Z. Shi (共同一作), 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) , SCI 二区，IF=3.57，被PRB等引用10多次.
  7. X. .Z. Shi,Chaoyu He*,T. OuYang,C. Zhang,C. Tang* and J. Zhong, First-principles prediction of a low energy edge-reconstruction for zigzag PNRs, Journal of Physics D: Applied Physics 50, 065304 (2017).
  8. 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.
  9. 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.
  10. 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.