High-pressure phases of Weyl semimetals NbP, NbAs, TaP,and TaAs

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英文篇名：High-pressure phases of Weyl semimetals NbP, NbAs, TaP,and TaAs 作者：ZhaoPeng ; Guo ; PengChao ; Lu ; Tong ; Chen ; JueFei ; Wu ; Jian ; Sun ; DingYu ; Xing 英文作者：ZhaoPeng Guo;PengChao Lu;Tong Chen;JueFei Wu;Jian Sun;DingYu Xing;National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures,Nanjing University; 英文关键词：high pressure phase transition;;crystal structure prediction;;topological materials;;Dirac/Weyl/node-line semimetals;;Fermi arc 中文刊名：JGXG 英文刊名：中国科学:物理学 力学 天文学(英文版) 机构：National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures,Nanjing University; 出版日期：2018-03-01 出版单位：Science China(Physics,Mechanics & Astronomy) 年：2018 期：v.61 基金：supported by the National Key R&D Program of China(Grant No.2016YFA0300404);; the National Key Projects for Basic Research in China(Grant No.2015CB921202);; the National Natural Science Foundation of China(Grant Nos.11574133,and 51372112);; the Natural Science Foundation Jiangsu Province(Grant No.BK20150012);; the Science Challenge Project(Grant No.TZ2016001);; the Fundamental Research Funds for the Central Universities;; Special Program for Applied Research on Super Computation of the National Natural Science FoundationGuangdong Joint Fund 语种：英文; 页：JGXG201803006 页数：9 CN：03 ISSN：11-5849/N 分类号：51-59

摘要

In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family(NbP, NbAs, TaP, and TaAs). Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I4_1 md→P6 m2→P2_1/c→Pm3 m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase P6 m2-NbAs, there are coexistingWeyl points and triple degenerate points, similar to those found in high-pressure P6 m2-TaAs.
        In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family(NbP, NbAs, TaP, and TaAs). Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I4_1 md→P6 m2→P2_1/c→Pm3 m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase P6 m2-NbAs, there are coexistingWeyl points and triple degenerate points, similar to those found in high-pressure P6 m2-TaAs.

引文

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