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

doi:10.1088/1674-1056/28/8/087102

中国物理B ›› 2019, Vol. 28 ›› Issue (8): 87102-087102.doi: 10.1088/1674-1056/28/8/087102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

Yuqing He(贺雨晴), Yi Jiang(蒋毅), Tiantian Zhang(张田田), He Huang(黄荷), Chen Fang(方辰), Zhong Jin(金钟)

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

收稿日期:2019-05-17 修回日期:2019-06-24 出版日期:2019-08-05 发布日期:2019-08-05
通讯作者: He Huang, Zhong Jin E-mail:huanghe@sccas.cn;zjin@sccas.cn
基金资助:
Project supported by the Information Program of the Chinese Academy of Sciences (Grant No. XXH13506-202).

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

Yuqing He(贺雨晴)^1,2, Yi Jiang(蒋毅)^3,2, Tiantian Zhang(张田田)^3,2, He Huang(黄荷)^1,4, Chen Fang(方辰)^2,3, Zhong Jin(金钟)^1,4

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

Received:2019-05-17 Revised:2019-06-24 Online:2019-08-05 Published:2019-08-05
Contact: He Huang, Zhong Jin E-mail:huanghe@sccas.cn;zjin@sccas.cn
Supported by:
Project supported by the Information Program of the Chinese Academy of Sciences (Grant No. XXH13506-202).

摘要/Abstract

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 symmetry-based 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

Abstract:

Key words: topological insulators, topological semimetals, topological invariants, high-throughput research mode

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

81.05.Zx (New materials: theory, design, and fabrication)

贺雨晴, 蒋毅, 张田田, 黄荷, 方辰, 金钟. SymTopo:An automatic tool for calculating topological properties of nonmagnetic crystalline materials[J]. 中国物理B, 2019, 28(8): 87102-087102.

Yuqing He(贺雨晴), Yi Jiang(蒋毅), Tiantian Zhang(张田田), He Huang(黄荷), Chen Fang(方辰), Zhong Jin(金钟). SymTopo:An automatic tool for calculating topological properties of nonmagnetic crystalline materials[J]. Chin. Phys. B, 2019, 28(8): 87102-087102.

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

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

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