Topological materials discovery by large-order symmetry indicators
Topological materials discovery by large-order symmetry indicators
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DOI：
10.1126/sciadv.aau8725
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发表时间：
2018-06
期刊：
影响因子：
13.6
通讯作者：
F. Tang;H. Po;A. Vishwanath;X. Wan
中科院分区：
文献类型：
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作者：
F. Tang;H. Po;A. Vishwanath;X. Wan
现代算法在一次扫描中发现了许多具有高阶对称性指标的拓扑材料。晶体对称性在能带结构的分类中起着重要的作用，它们的丰富性导致了各种拓扑晶相。基于我们最近开发的方法，有效地发现拓扑材料的对称性指标，我们探索拓扑材料在五个空间群（SG），这是诊断的高阶对称性指标（108和1012），并支持共存的几种无隙边界状态在一个单一的化合物。我们预测了许多候选材料;一些代表包括Pt 3Ge（SG 140），石墨（SG 194），XPt 3（SG 221，X = Sn，Pb），Au 4 Ti（SG 87）和Ti 2Sn（SG 194）。作为副产物，我们还发现AgXF_3（SG_（140），X = Rb，Cs）和AgAsX（SG_（194），X = Sr，Ba）是具有干净费米面的良好狄拉克半金属。所提出的材料提供了一个很好的平台，研究从不同类型的边界状态之间的相互作用出现的新特性。
A modern algorithm discovers many topological materials with large-order symmetry indicators in a single sweep. Crystalline symmetries play an important role in the classification of band structures, and their richness leads to various topological crystalline phases. On the basis of our recently developed method for the efficient discovery of topological materials using symmetry indicators, we explore topological materials in five space groups (SGs), which are diagnosed by large-order symmetry indicators (ℤ8 and ℤ12) and support the coexistence of several kinds of gapless boundary states in a single compound. We predict many candidate materials; some representatives include Pt3Ge (SG140), graphite (SG194), XPt3 (SG221, X = Sn, Pb), Au4Ti (SG87), and Ti2Sn (SG194). As by-products, we also find that AgXF3 (SG140, X = Rb, Cs) and AgAsX (SG194, X = Sr, Ba) are good Dirac semimetals with clean Fermi surfaces. The proposed materials provide a good platform for studying the novel properties emerging from the interplay between different types of boundary states.