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高质量拓扑材料的完整目录。

A complete catalogue of high-quality topological materials.

作者信息

Vergniory M G, Elcoro L, Felser Claudia, Regnault Nicolas, Bernevig B Andrei, Wang Zhijun

机构信息

Donostia International Physics Center, San Sebastian, Spain.

IKERBASQUE, Basque Foundation for Science, Bilbao, Spain.

出版信息

Nature. 2019 Feb;566(7745):480-485. doi: 10.1038/s41586-019-0954-4. Epub 2019 Feb 27.

Abstract

Using a recently developed formalism called topological quantum chemistry, we perform a high-throughput search of 'high-quality' materials (for which the atomic positions and structure have been measured very accurately) in the Inorganic Crystal Structure Database in order to identify new topological phases. We develop codes to compute all characters of all symmetries of 26,938 stoichiometric materials, and find 3,307 topological insulators, 4,078 topological semimetals and no fragile phases. For these 7,385 materials we provide the electronic band structure, including some electronic properties (bandgap and number of electrons), symmetry indicators, and other topological information. Our results show that more than 27 per cent of all materials in nature are topological. We provide an open-source code that checks the topology of any material and allows other researchers to reproduce our results.

摘要

利用一种最近发展起来的称为拓扑量子化学的形式体系,我们在无机晶体结构数据库中对“高质量”材料(其原子位置和结构已被非常精确地测量)进行了高通量搜索,以识别新的拓扑相。我们开发了代码来计算26938种化学计量材料的所有对称性的所有特征,并发现了3307种拓扑绝缘体、4078种拓扑半金属且没有脆弱相。对于这7385种材料,我们提供了电子能带结构,包括一些电子性质(带隙和电子数)、对称性指标以及其他拓扑信息。我们的结果表明,自然界中超过27%的材料是拓扑性的。我们提供了一个开源代码,用于检查任何材料的拓扑结构,并允许其他研究人员重现我们的结果。

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