SymTopo: An automatic tool for calculating topological properties of nonmagnetic crystalline materials  

作　　者：Yuqing He Yi Jiang Tiantian Zhang He Huang Chen Fang Zhong Jin 贺雨晴;蒋毅;张田田;黄荷;方辰;金钟(Computer Network Information Center,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100049,China;Beijing National Laboratory for Condensed Matter Physics,and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;Center of Scientific Computing Applications & Research,Chinese Academy of Sciences,Beijing 100190,China)

机构地区：[1]Computer Network Information Center,Chinese Academy of Sciences,Beijing 100190,China [2]University of Chinese Academy of Sciences,Beijing 100049,China [3]Beijing National Laboratory for Condensed Matter Physics,and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [4]Center of Scientific Computing Applications & Research,Chinese Academy of Sciences,Beijing 100190,China

出　　处：《Chinese Physics B》2019年第8期294-305,共12页中国物理B（英文版）

基　　金：Project supported by the Information Program of the Chinese Academy of Sciences(Grant No.XXH13506-202)

摘　　要：Topological materials have novel properties both in their bulk and boundaries,thereby attracting a wide interest in the theoretical and experimental communities.The recent development of the topological quantum chemistry and symmetrybased indicator theory in this field has significantly simplified the procedure for determining the topological properties of nonmagnetic crystalline materials.Accordingly,a large number of new topological materials have been found by scanning large crystal databases.This study provides details on the algorithm used in the Catalogue of Topological Electronic Materials.Moreover,based on the algorithm,we develop an automatic package named SymTopo,which calculates the symmetry representations of any given nonmagnetic crystalline material and predicts its topological properties.This package may facilitate the discovery of more topological materials in the future.Topological materials have novel properties both in their bulk and boundaries, thereby attracting a wide interest in the theoretical and experimental communities. The recent development of the topological quantum chemistry and symmetrybased indicator theory in this field has significantly simplified the procedure for determining the topological properties of nonmagnetic crystalline materials. Accordingly, a large number of new topological materials have been found by scanning large crystal databases. This study provides details on the algorithm used in the Catalogue of Topological Electronic Materials. Moreover, based on the algorithm, we develop an automatic package named SymTopo, which calculates the symmetry representations of any given nonmagnetic crystalline material and predicts its topological properties. This package may facilitate the discovery of more topological materials in the future.

关 键 词：TOPOLOGICAL insulators TOPOLOGICAL SEMIMETALS TOPOLOGICAL INVARIANTS HIGH-THROUGHPUT research mode 

分 类 号：O4[理学—物理]