First-principles Electronic Structure Calculations of Topological Insulators

Abstract

Recently found topological insulators (TIs) have been at- tracting much attention of scientists in various disciplines. TIs are characterized by insulating bulk states and con- ducting surface states which are robust against perturba- tions preserving time-reversal symmetry. First-principles calculational methods for electronic structures are based on the density functional theory (DFT) and they are very efficient and reliable in finding out candidates for topo- logical insulators and predicting their physical properties. This article briefly reviews contributions and achieve- ments of DFT calculations in the investigation of topo- logical insulators.