Half-Heusler Topological Insulators: A First-Principle Study with the Tran-Blaha Modified Becke-Johnson Density Functional
arXiv:1010.2179 · doi:10.1103/PhysRevB.82.235121
Abstract
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.
5 figures, 1 table
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