A short review on first-principles study of gapped topological materials

Abstract

Since the proposal of quantum spin Hall effect in graphene, there has been great progress made in exploration of various topological phases. Theoretical studies especially first-principles calculations have been playing a critical role in predicting material realizations and studying their novel properties. Here, we review some of our efforts in the prediction and study of gapped topological materials using various theoretical tools. We focus on WTe2-type quantum spin Hall insulators and SnTe-type topological crystalline insulators, both of which were predicted by first-principles calculations and soon confirmed in various experiments. In the end, we review the effect of strain on topological materials, which can generally induce a topological phase transition and manipulate electronic properties of topological materials for potential device applications.