走向理想的拓扑材料：使用对称性指标的综合数据库搜索
Towards ideal topological materials: Comprehensive database searches using symmetry indicators
摘要：
拓扑材料（TM）展示了令人感兴趣的物理特性，违背了传统材料的预期，并有望开发具有新功能的器件。虽然几个理论上提出的TM已被实验证实，广泛的实验探索的拓扑特性以及在现实设备中的应用已被推迟，由于缺乏优秀的TM中，从平凡的费米表面状态的干扰被最小化。我们解决这个问题，在目前的工作中应用我们最近开发的对称性指标的方法，所有非磁性化合物的230个空间群。一个详尽的数据库搜索揭示了成千上万的TM候选人。其中，我们突出了优秀的TM，258拓扑绝缘体和165拓扑晶体绝缘体，它们具有明显的全带隙或相当大的直接带隙以及小的平凡费米口袋。我们还给出了489种能带交叉点位于费米能级附近的拓扑半金属。通过标准广义梯度近似（GGA）计算得到的所有预测进行了交叉检查与修改后的贝克-约翰逊（MBJ）的潜力计算，适用于窄间隙材料。由于费米能级周围的电子和光学行为由拓扑非平凡能带主导，这些新发现的TM候选者为实现TM在下一代电子器件中的前景开辟了广阔的可能性。
英文摘要：
Topological materials (TMs) showcase intriguing physical properties defying expectations based on conventional materials, and hold promise for the development of devices with new functionalities. While several theoretically proposed TMs have been experimentally confirmed, extensive experimental exploration of topological properties as well as applications in realistic devices have been held back due to the lack of excellent TMs in which interference from trivial Fermi surface states is minimized. We tackle this problem in the present work by applying our recently developed method of symmetry indicators to all non-magnetic compounds in the 230 space groups. An exhaustive database search reveals thousands of TM candidates. Of these, we highlight the excellent TMs, the 258 topological insulators and 165 topological crystalline insulators which have either noticeable full band gap or a considerable direct gap together with small trivial Fermi pockets. We also give a list of 489 topological semimetals with the band crossing points located near the Fermi level. All predictions obtained through standard generalized gradient approximation (GGA) calculations were cross-checked with the modified Becke-Johnson (MBJ) potential calculations, appropriate for narrow gap materials. With the electronic and optical behavior around the Fermi level dominated by the topologically non-trivial bands, these newly found TMs candidates open wide possibilities for realizing the promise of TMs in next-generation electronic devices.
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