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Title: On the influence of tetrahedral covalent-hybridization on electronic band structure of topological insulators from first principles

Based on first-principles calculations, we investigate the influence of tetrahedral covalent-hybridization between main-group and transition-metal atoms on the topological band structures of binary HgTe and ternary half-Heusler compounds, respectively. Results show that, for the binary HgTe, when its zinc-blend structure is artificially changed to rock-salt one, the tetrahedral covalent-hybridization will be removed and correspondingly the topologically insulating band character lost. While for the ternary half-Heusler system, the strength of covalent-hybridization can be tuned by varying both chemical compositions and atomic arrangements, and the competition between tetrahedral and octahedral covalent-hybridization has been discussed in details. As a result, we found that a proper strength of tetrahedral covalent-hybridization is probably in favor to realizing the topologically insulating state with band inversion occurring at the Γ point of the Brillouin zone.
Authors:
; ; ; ;  [1] ;  [2]
  1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)
  2. State Key Laboratory of Metastable Material Sciences and Technology, Yanshan University, Qinhuangdao 066004 (China)
Publication Date:
OSTI Identifier:
22413022
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; BRILLOUIN ZONES; CHEMICAL COMPOSITION; COVALENCE; CUBIC LATTICES; ELECTRONIC STRUCTURE; HEUSLER ALLOYS; MERCURY TELLURIDES; TERNARY ALLOY SYSTEMS; TOPOLOGY