First-principles calculations of the surface states of doped and alloyed topological materials via band unfolding method

TL;DR

This paper introduces an efficient band unfolding method based on numerical atomic orbitals to analyze surface states in doped and alloyed topological materials, facilitating comparison with ARPES experiments.

Contribution

The authors develop a novel band unfolding technique that simplifies the analysis of complex band structures in doped and alloyed topological insulators and crystalline insulators.

Findings

Successfully applied to doped Bi2Se3 and PbSnTe

Revealed surface state characteristics in complex materials

Enhanced comparison between theory and ARPES data

Abstract

One of the most remarkable characteristics of topological materials is that they have special surface states, which are determined by the topological properties of their bulk materials. The angle resolved photoemission spectroscopy (ARPES) is a powerful tool to explore the surface states, which allows to further investigate the topological phase transitions. However, it is very difficult to compare the first-principle calculated band structures to the ARPES results,when the systems are doped or alloyed, because the band structures are heavily folded.We develop an efficient band unfolding method based on numerical atomic orbitals (NAOs). We apply this method to study the surface states of the non-magnetically and magnetically doped topological insulators Bi$_2$Se$_3$ and the topological crystalline insulators Pb$_{1-x}$Sn$_{x}$Te.