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

By W. Feng, Di Xiao, Ying Zhang, Yugui Yao. 2010

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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.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/63ee21dc8f324c17aa604d8558d4030034ac55c9