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