Electronic structure of topological insulators with MM′X half-Heusler compounds using density functional theory

被引：8

作者：

Li, C. ^{[1
,2
,3
]}

Wen, Z. ^{[1
,2
]}

机构：

[1] Jilin Univ, Minist Educ, Key Lab Automobile Mat, Changchun 130022, Peoples R China

[2] Jilin Univ, Sch Mat Sci & Engn, Changchun 130022, Peoples R China

[3] China Jiliang Univ, Sch Mat Sci & Engn, Hangzhou 330018, Zhejiang, Peoples R China

来源：

THIN SOLID FILMS | 2013年 / 546卷

关键词：

Half-Heusler compounds; Topological insulator; Electronegativity; HGTE QUANTUM-WELLS; APPROXIMATION; PHASE;

D O I：

10.1016/j.tsf.2013.04.066

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The band structures and partial density of states of MM'X half-Heusler compounds as topological insulators have been simulated by using local density approximate + U. Results show that both the covalent M'-X bonds and the ionic M-M' bands contribute the band structures, and the covalent bonds between M' and X atoms decide the number of (E-Gamma 6 - E-Gamma 8) (Gamma(6) and Gamma(8) denote the twofold s-type orbitals and fourfold p-type orbitals and M, M', and X show atoms located at different positions in the lattice); big size of |chi M' -chi x| and small value of V are propitious to form topological insulators. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved.

引用

页码：436 / 438

页数：3

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