Exploration and prediction of topological electronic materials based on first-principles calculations

TL;DR

This paper reviews recent advances in the prediction and understanding of topological electronic materials using first-principles calculations, highlighting methods like Wilson loops and band inversion for identifying topological phases.

Contribution

It provides a comprehensive overview of how first-principles calculations are applied to discover and analyze topological insulators and related materials.

Findings

Introduction of the Wilson loop method for topological invariant calculation

Discussion of band inversion as a key mechanism for topological material selection

Coverage of progress in quantum anomalous Hall and large-gap quantum spin Hall insulators

Abstract

The class of topological insulator materials is one of the frontier topics of condensed matter physics. The great success of this field is due to the conceptual breakthroughs in theories for topological electronic states and is strongly motivated by the rich variety of material realizations, thus making the theories testable, the experiments operable, and the applications possible. First-principles calculations have demonstrated unprecedented predictive power for material selection and design. In this article, we review recent progress in this field with a focus on the role of first-principles calculations. In particular, we introduce the Wilson loop method for the determination of topological invariants and discuss the band inversion mechanism for the selection of topological materials. Recent progress in quantum anomalous Hall insulators, large-gap quantum spin Hall insulators, and correlated topological insulators are also covered.