拓电子材料目录
Tiantian Zhang1,2, Yi Jiang1,2, Zhida Song1,2
1Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing, China.
Nature
|March 1, 2019
概括
研究人员开发了一种自动化的算法来识别拓电子材料. 这种工具有效地诊断非平凡的波段拓, 为先进的电子和量子计算应用发现了数千种新材料.
科学领域:
- 凝聚物质物理学
- 材料科学
- 计算化学
背景情况:
- 拓电子材料具有独特的散体和边界电子特性.
- 这些材料对下一代电子和量子计算具有前景.
- 鉴定拓材料是由于复杂的计算要求而具有挑战性的.
研究的目的:
- 开发一种有效,高效和自动化的算法来诊断非碎的波段拓.
- 为了实现拓电子材料的大规模识别.
- 促进用于先进技术应用的材料的发现.
主要方法:
- 开发了一个基于对称表示和拓不变之间的映射的自动化算法.
- 将算法应用于一个包含39,519种非磁性材料的晶体数据库.
- 使用计算工具进行带结构分析和拓性质计算.
主要成果:
- 从选的数据库中确定了8056种拓上非平凡的材料.
- 该算法有效地诊断了大量非磁性材料的非平凡波段拓.
- 已经创建了一个可搜索的数据库与交互式用户界面.
结论:
- 开发的算法显著简化和加速拓材料的识别.
- 这项工作扩展了已知的拓电子材料领域.
- 这些发现为拓材料在高性能电子和量子计算中的实际应用铺平了道路.
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