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

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 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.