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 LDA and MBJLDA potential is also discussed.
- Received 11 October 2010
DOI:https://doi.org/10.1103/PhysRevB.82.235121
©2010 The American Physical Society