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所有非磁性化学计量材料的所有拓扑能带。

All topological bands of all nonmagnetic stoichiometric materials.

机构信息

Donostia International Physics Center, 20018 Donostia-San Sebastian, Spain.

IKERBASQUE, Basque Foundation for Science, Bilbao, Spain.

出版信息

Science. 2022 May 20;376(6595):eabg9094. doi: 10.1126/science.abg9094.

Abstract

Topological quantum chemistry and symmetry-based indicators have facilitated large-scale searches for materials with topological properties at the Fermi energy (). We report the implementation of a publicly accessible catalog of stable and fragile topology in all of the bands both at and away from in the 96,196 processable entries in the Inorganic Crystal Structure Database. Our calculations, which represent the completion of the symmetry-indicated band topology of known nonmagnetic materials, have enabled the discovery of repeat-topological and supertopological materials, including rhombohedral bismuth and BiMg. We find that 52.65% of all materials are topological at , roughly two-thirds of bands across all materials exhibit symmetry-indicated stable topology, and 87.99% of all materials contain at least one stable or fragile topological band.

摘要

拓扑量子化学和基于对称性的指标促进了在费米能级()附近对具有拓扑性质的材料的大规模搜索。我们报告了在无机晶体结构数据库中的 96196 个可处理条目内,所有能带中稳定和脆弱拓扑的公共可访问目录的实现。我们的计算代表了已知非磁性材料的对称性指示能带拓扑的完成,使重复拓扑和超拓扑材料的发现成为可能,包括菱面体铋和 BiMg。我们发现,在所有材料中,大约有 52.65%是拓扑的,在所有材料中,大约有三分之二的能带表现出对称性指示的稳定拓扑,而所有材料中至少有一个稳定或脆弱拓扑带。

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