Electronic properties of defects in Weyl semimetal tantalum arsenide

• 来源期刊: 中国物理B（英文版）
• 关键词: Weyl semimetal first-principles calculations band structures density of states
• 年，卷（期）: 2018,（9）
• 页码范围: 524-531
• 页数: 8页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/9/097101

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 Weyl points.