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

TL;DR

This study uses advanced first-principles calculations with the MBJLDA functional to identify potential three-dimensional topological insulators among half-Heusler compounds, highlighting the importance of accurate band structure methods.

Contribution

It introduces the use of the MBJLDA functional for more accurate topological band structure predictions in half-Heusler compounds.

Findings

Many half-Heusler compounds are potential 3D topological insulators.

MBJLDA provides more accurate band inversion predictions than LDA.

The difference between LDA and MBJLDA results is significant for topological classification.

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 local density approximation (LDA) and MBJLDA potential is also discussed.