Half-Heusler Topological Insulators: A First-Principle Study with the Tran-Blaha Modified Becke-Johnson Density Functional

Details Half-Heusler Topological Insulators: A First-Principle Study with the Tran-Blaha Modified Becke-Johnson Density Functional Half-Heusler Topological Insulators: A First-Principle Study with the Tran-Blaha Modified Becke-Johnson Density Functional

2010-10-11

arxiv.org/abs/1010.2179v1

Physical Review B 82, 235121 (2010)

Physics

Condensed Matter

Materials Science

5 figures, 1 table

Scientific paper

10.1103/PhysRevB.82.235121

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 approximation 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 local density approximation (LDA) and MBJLDA potential is also discussed.

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