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We systematically investigate the topological band structures of half-Heuslercompounds using first-principles calculations. The modified Becke-Johnsonexchange potential together with local density approximation for thecorrelation potential (MBJLDA) has been used here to obtain accurate bandinversion strength and band order. Our results show that a large number ofhalf-Heusler compounds are candidates for three-dimensional topologicalinsulators. The difference between band structures obtained using the localdensity approximation (LDA) and MBJLDA potential is also discussed.

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