Publication Type
Journal
Journal Name
Physical Review B
Publication Date
Volume
82
Issue
23
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.