所有非磁性立体材料的所有拓带
Maia G Vergniory1,2,3, Benjamin J Wieder4,5,6, Luis Elcoro7
1Donostia International Physics Center, 20018 Donostia-San Sebastian, Spain.
概括
这项研究列出了近10万种材料的拓性质,揭示了超过一半的材料在费米能量时具有拓性质. 这些发现突显了已知的非磁性材料中稳定和脆弱的拓.
科学领域:
- 凝聚物质物理学
- 材料科学
- 量子化学
背景情况:
- 拓量子化学和基于对称性的指标是识别具有独特电子性质的材料的关键工具.
- 之前的研究集中在特定的材料类或拓特征上,使得对拓带结构的全面理解不完整.
研究的目的:
- 为所有已知的非磁性材料的波段创建一个全面的,公开可访问的稳定和脆弱的拓性质目录.
- 系统地分析拓带结构在一个庞大的材料数据集中的流行和分布.
主要方法:
- 使用拓量子化学和基于对称性的指标来分析带结构.
- 在无机晶体结构数据库中对96,196个条目进行了高通量计算.
- 所有电子带的分类拓性质,无论是在费米能量或离费米能量.
主要成果:
- 在96,196种非磁性材料中开发了稳定和脆弱拓的目录.
- 发现了新的重复拓和超拓材料,包括面和Bi2Mg3.
- 发现52.65%的材料在费米能量上具有拓性,而87.99%的材料至少包含一个拓带.
结论:
- 已知非磁性材料的对称性指示波段拓现在已被完全描述.
- 大多数材料具有拓特征,这表明新型电子应用的巨大潜力.
- 该目录为未来的拓材料发现研究提供了基础资源.
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