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

Jin L.; Zhang X.M.; Dai X.F.; Wang L.Y.; Liu H.Y.; Liu G.D.

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

机译：在晶体学数据库中筛选具有CsCl型结构的拓扑材料

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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.

机译：CsCl型材料具有许多突出的特性，即结构简单，易于合成和在室温下具有良好的稳定性，因此是设计功能材料的绝佳选择。使用高通量第一性原理计算，从晶体学数据库中发现的CsCl型材料设计了大量拓扑半金属/金属（TM），并研究了它们的晶体和电子结构。这项工作中的CsCl型TM表现出丰富的拓扑特征，从三重节点，I型节点线和临界型节点线到混合节点线。所识别的TM显示出在费米能级附近的干净的拓扑带结构，适用于实验研究和未来的应用。这项工作提供了具有CsCl类型结构的TM的丰富数据集。

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《IUCrJ》 |2019年第4期|共7页
作者
Jin L.; Zhang X.M.; Dai X.F.; Wang L.Y.; Liu H.Y.; Liu G.D.;
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中图分类晶体学;
关键词
CSCL-TYPE MATERIALSCRYSTAL STRUCTURESELECTRONIC STRUCTURESFIRST-PRINCIPLES CALCULATIONSINORGANIC MATERIALSDENSITY FUNCTIONAL THEORYTOPOLOGICAL MODELING;

机译：CSCL型材料结构结构选择结构第一性原理计算有机材料密度函数理论拓扑模型;

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机译：材料设计中的晶体数据库和知识库
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6. Screening topological materials with a CsCl-type structure in crystallographic databases [O] . L. Jin, X. M. Zhang, X. F. Dai, 2019

机译：在晶体学数据库中筛选具有CsCl型结构的拓扑材料
7. Screening topological materials with a CsCl-type structure in crystallographic databases [O] . L. Jin, X. M. Zhang, X. F. Dai, 2019

机译：用CSCL型结构在晶体数据库中筛选拓扑材料
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Screening topological materials with a CsCl-type structure in crystallographic databases

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