一个完整的高质量的拓材料目录
M G Vergniory1,2,3, L Elcoro4, Claudia Felser5
1Donostia International Physics Center, San Sebastian, Spain.
Nature
|March 1, 2019
概括
研究人员使用拓量子化学发现了超过7000种拓材料,包括拓绝缘体和半金属. 这一发现表明超过27%的材料具有拓性质.
科学领域:
- 凝聚物质物理学
- 材料科学
- 量子化学
背景情况:
- 拓量子化学为物质的拓阶段的分类提供了一个框架.
- 高通量计算搜索对于发现具有理想性质的新材料至关重要.
研究的目的:
- 通过在无机晶体结构数据库中进行高通量搜索来识别新的拓材料.
- 为了分类一大群立体材料的拓性质.
主要方法:
- 开发了计算代码来计算26,938种石化材料的对称性符号.
- 利用拓量子化学形式主义来分析材料对称性和电子带结构.
- 在无机晶体结构数据库中搜索高质量的材料,
主要成果:
- 确定了3,307种拓绝缘体和4,078种拓半金属.
- 发现超过27%的材料具有拓性质.
- 为7,385种拓材料提供电子带结构,带隙和对称性指标.
结论:
- 大部分自然存在的材料具有拓性质.
- 开发的开源代码有助于对拓材料分类的验证和复制.
- 这项工作扩大了已知的拓材料领域,并为未来的研究提供了宝贵的资源.
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