期刊
PHYSICS LETTERS A
卷 378, 期 22-23, 页码 1662-1666出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2014.04.013
关键词
First-principles calculations; Topological insulator; Half-Heusler compound; Electronic structure
资金
- National Natural Science Foundation of China [51271071, 51101049]
- Key Basic Research Program of Applied Basic Research Program of Hebei Province [12965136D]
- Ministry of Education of the People's Republic of China Program for New Century Excellent Talents of China [NCET-10-0126]
- Hebei Province Natural Science Foundation [E2013202181]
The band topology of a new half-Heusler family with 8 valence electrons composed of light elements is investigated by the first-principle calculations. Many of these compounds are predicted to be topological insulators. The new topological insulators exhibit great band inversion strength (up to -2.56 eV). Both the occurrence of the band inversion and the opening topological insulating gap can be performed only by the strain engineering. Based on these results, we also argue that the spin-orbit coupling effect is not an essential factor in the band inversion and the formation of topological insulating gap. (C) 2014 Elsevier B.V. All rights reserved.
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