Screening topological materials with a CsCl-type structure in crystallographic databases

IUCrJ

X. M. Zhang¹  X. F. Dai¹  G. D. Liu¹  H. Y. Liu¹  L. Jin¹  L. Y. Wang² 

[1] 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;

关键词: CsCl-type materials;    crystal structures;    electronic structures;    first-principles calculations;    inorganic materials;    density functional theory;    topological modeling;   

DOI  :  10.1107/S2052252519007383

来源: DOAJ

【 摘 要 】

CsCl-type materials have many outstanding characteristics, i.e. 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.

【 授权许可】

Unknown