Electronic properties of defects in Weyl semimetal tantalum arsenide  

作　　者：Yah-Long Fu Chang-Kai Li Zhao-Jun Zhang Hai-Bo Sang Wei Cheng Feng-Shou Zhang 付艳龙;李长楷;张昭军;桑海波;程伟;张丰收(Key Laboratory of Beam Technology of Ministry of Education, College of Nuclear Science and Technology,Beijing Normal University;Beijing Radiation Center;Ningbo Institute of Industrial Technology, Chinese Academy of Sciences;Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator of Lanzhou)

机构地区：[1]Key Laboratory of Beam Technology of Ministry of Education,College of Nuclear Science and Technology,Beijing Normal University,Beijing 100875,China [2]Beijing Radiation Center,Beijing 100875,China [3]Center of Theoretical Nuclear Physics,National Laboratory of Heavy Ion Accelerator of Lanzhou,Lan＇zhou 730000,China [4]Ningbo h2stitute of Industrial Technology,Chinese Academy of Sciences,Ningbo 315201,China

出　　处：《Chinese Physics B》2018年第9期462-468,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11635003,11025524,and 11161130520);the National Basic Research Program of China(Grant No.2010CB832903);the European Commissions of 7th Framework Programme(FP7-PEOPLE-2010-IRSES)(Grant No.269131)

摘　　要：The tantalum arsenide （TaAs） is a topological Weyl semimetal which is a class of materials of gapless with three- dimensional topological structure. In order to develop a comprehensive description of the topological properties of the Weyl semimetal, we use the density functional theory to study several defects of TaAs after H irradiation and report the electronic dispersion curves and the density of states of these defects. We find that various defects have different influences on the topological properties. Interstitial H atom can shift the Fermi level. Both Ta vacancy with a concentration of 1/64 and As vacancy with a concentration of 1/64 destruct a part of the Weyl points. The substitutional H atom on a Ta site could repair only a part of the Weyl points, while H atom on an As site could repair all the Wevl points.The tantalum arsenide （TaAs） is a topological Weyl semimetal which is a class of materials of gapless with three- dimensional topological structure. In order to develop a comprehensive description of the topological properties of the Weyl semimetal, we use the density functional theory to study several defects of TaAs after H irradiation and report the electronic dispersion curves and the density of states of these defects. We find that various defects have different influences on the topological properties. Interstitial H atom can shift the Fermi level. Both Ta vacancy with a concentration of 1/64 and As vacancy with a concentration of 1/64 destruct a part of the Weyl points. The substitutional H atom on a Ta site could repair only a part of the Weyl points, while H atom on an As site could repair all the Wevl points.

关 键 词：Weyl semimetal first-principles calculations band structures density of states 

分 类 号：O469[理学—凝聚态物理]