Predicting Dirac semimetals based on sodium ternary compounds

作     者：Bo Peng Changming Yue Hao Zhang Zhong Fang Hongming Weng 

作者机构：Beijing National Laboratory for Condensed Matter Physicsand Institute of PhysicsChinese Academy of SciencesBeijing 100190China Department of Optical Science and Engineering and Key Laboratory of Micro and Nano Photonic Structures(Ministry of Education)Fudan UniversityShanghai 200433China University of Chinese Academy of SciencesBeijing 100049China Collaborative Innovation Center of Quantum MatterBeijingChina Songshan Lake Materials LaboratoryDongguanGuangdong 523808China 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2018年第4卷第1期

页      面：97-102页

核心收录：

学科分类：080901[工学-物理电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 

基　　金：This work is supported by the the National Key Research and Development Program of China(No.2016YFA0300600 and 2018YFA0305700) the National Natural Science Foundation of China(Grant Nos.11374063 and 11674369) the“Strategic Priority Research Program(B)”of the Chinese Academy of Sciences(Grant No.XDB07020100) 

主　　题：Dirac metals topological 

摘      要：Predicting new Dirac semimetals,as well as other topological materials,is challenging since the relationship between crystal structure,atoms and band topology is complex and ***,we demonstrate an approach to design Dirac semimetals via exploring chemical degree of *** on understanding of the well-known Dirac semimetal,Na3Bi,three compounds in one family,namely Na_(2)MgSn,Na_(2)MgPb,and Na2CdSn,are ***,hybrid-functional calculations with improved accuracy for estimation of band inversion show that Na_(2)MgPb and Na_(2)CdSn have the band topology of Dirac *** nontrivial surface states with Fermi arcs on the(100)and(010)surfaces are shown to connect the projection of bulk Dirac *** importantly,the candidate compounds are dynamically stable and have been experimentally *** ideas in this work could stimulate further predictions of topological materials based on understanding of existing ones.