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

机译：用CSCL型结构在晶体数据库中筛选拓扑材料

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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.

机译：CSCL型材料具有许多出色的特性，即结构简单，易于合成和室温稳定性，因此是设计功能材料的绝佳选择。使用高通量的第一原理计算，从晶体数据库中发现的CSCL型材料设计了大量拓扑半球/金属（TMS），并研究了它们的晶体和电子结构。该工作中的CSCL型TMS显示出丰富的拓扑结构，从三重节点点，I型Nodal线和临界型卵石线，到杂交卵石线。 TMS识别出现在FERMI水平附近的清洁拓扑带结构，适用于实验研究和未来的应用。这项工作提供了具有CSCL型结构的丰富的TMS数据集。

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L. Jin; X. M. Zhang; X. F. Dai; L. Y. Wang; H. Y. Liu; G. D. Liu;
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年度 2019
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专利

1. Screening topological materials with a CsCl-type structure in crystallographic databases [J] . Jin L., Zhang X.M., Dai X.F., IUCrJ . 2019,第4期

机译：在晶体学数据库中筛选具有CsCl型结构的拓扑材料
2. Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics [J] . Isaacs Eric B., Wolverton Chris Chemistry of Materials: A Publication of the American Chemistry Society . 2018,第5期

机译：逆频带结构设计通过材料数据库筛选：应用于方形平面热电
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机译：使用键合价法从无机晶体结构数据库（ICSD）筛选高离子电导率途径的含碱金属离子的材料
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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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机译：探测掺杂HFO2粉末材料的晶体结构和介电性能
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
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机译：通过从结构数据库获得的构象数据库潜力，提高NMR和晶体蛋白质结构的质量。
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机译：与晶体结构信息系统相结合的无机晶体结构数据库及其在CCDF（Cambridge Crystallographic Data File）和mDF（metal Data File）中的应用

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

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