Zhang Tiantian, Jiang Yi, Song Zhida, Huang He, He Yuqing, Fang Zhong, Weng Hongming, Fang Chen
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing, China.
University of Chinese Academy of Sciences, Beijing, China.
Nature. 2019 Feb;566(7745):475-479. doi: 10.1038/s41586-019-0944-6. Epub 2019 Feb 27.
Topological electronic materials such as bismuth selenide, tantalum arsenide and sodium bismuthide show unconventional linear response in the bulk, as well as anomalous gapless states at their boundaries. They are of both fundamental and applied interest, with the potential for use in high-performance electronics and quantum computing. But their detection has so far been hindered by the difficulty of calculating topological invariant properties (or topological nodes), which requires both experience with materials and expertise with advanced theoretical tools. Here we introduce an effective, efficient and fully automated algorithm that diagnoses the nontrivial band topology in a large fraction of nonmagnetic materials. Our algorithm is based on recently developed exhaustive mappings between the symmetry representations of occupied bands and topological invariants. We sweep through a total of 39,519 materials available in a crystal database, and find that as many as 8,056 of them are topologically nontrivial. All results are available and searchable in a database with an interactive user interface.
拓扑电子材料，如硒化铋、砷化钽和钠铋化物，在体相中表现出非常规的线性响应，并且在其边界处存在反常的无隙态。它们具有基础研究和应用研究价值，有潜力应用于高性能电子学和量子计算领域。但迄今为止，由于计算拓扑不变性质（或拓扑节点）存在困难，阻碍了对它们的检测，这既需要材料方面的经验，也需要先进理论工具方面的专业知识。在此，我们引入一种有效、高效且完全自动化的算法，该算法可诊断大部分非磁性材料中的非平凡能带拓扑结构。我们的算法基于最近在占据能带的对称表示与拓扑不变量之间开发的详尽映射。我们遍历了晶体数据库中总共39519种材料，发现其中多达8056种材料具有非平凡拓扑结构。所有结果都可在一个具有交互式用户界面的数据库中获取并进行搜索。
