Jin L, Zhang X M, Dai X F, Wang L Y, Liu H Y, Liu G D
School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, People's Republic of China.
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, School of science, Tianjin University, Tianjin 300354, People's Republic of China.
IUCrJ. 2019 Jun 13;6(Pt 4):688-694. doi: 10.1107/S2052252519007383. eCollection 2019 Jul 1.
CsCl-type materials have many outstanding characteristics, simple in structure, ease of synthesis and good stability at room temperature, thus are an excellent choice for designing functional materials. Using high-throughput first-principles calculations, a large number of topological semimetals/metals (TMs) were designed from CsCl-type materials found in crystallographic databases and their crystal and electronic structures have been studied. The CsCl-type TMs in this work show rich topological character, ranging from triple nodal points, type-I nodal lines and critical-type nodal lines, to hybrid nodal lines. The TMs identified show clean topological band structures near the Fermi level, which are suitable for experimental investigations and future applications. This work provides a rich data set of TMs with a CsCl-type structure.
氯化铯型材料具有许多突出特性，结构简单，易于合成，在室温下稳定性良好，因此是设计功能材料的理想选择。利用高通量第一性原理计算，从晶体学数据库中发现的氯化铯型材料设计出了大量拓扑半金属/金属（TMs），并对其晶体结构和电子结构进行了研究。这项工作中的氯化铯型TMs展现出丰富的拓扑特性，从三重节线、I型节线和临界型节线到混合节线。所识别出的TMs在费米能级附近呈现出纯净的拓扑能带结构，适合进行实验研究和未来应用。这项工作提供了丰富的具有氯化铯型结构的TMs数据集。
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