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

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

Abstract

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.

Keywords: topological insulators topological semimetals topological invariants high-throughput research mode

Received: 17 May 2019
Revised: 24 June 2019
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	81.05.Zx	(New materials: theory, design, and fabrication)

Fund:

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

Corresponding Authors: He Huang, Zhong Jin
E-mail: huanghe@sccas.cn;zjin@sccas.cn

Cite this article:

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 2019 Chin. Phys. B 28 087102

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