Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional

Journal Article · Fri Jan 01 00:00:00 EST 2010 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.82.235121· OSTI ID:1000431

Feng, wanxiang ^[1]; Xiao, Di ^[2]; Zhang, Ying ^[3]; Yao, yugui ^[1]

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1. Chinese Academy of Sciences
2. ORNL
3. Beijing Normal University

We systematically investigate the topological band structures of half-Heusler compounds using first- principles calculations. The modified Becke-Johnson exchange potential together with local-density approxi- mation for the correlation potential MBJLDA has been used here to obtain accurate band inversion strength and band order. Our results show that a large number of half-Heusler compounds are candidates for three- dimensional topological insulators. The difference between band structures obtained using the LDA and MB- JLDA potential is also discussed.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1000431
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 82, Issue 23; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ELECTRONIC STRUCTURE
HEUSLER ALLOYS
DENSITY FUNCTIONAL METHOD
APPROXIMATIONS
TOPOLOGY