First Principles Studies on 3-Dimentional Strong Topological Insulators: Bi2Te3, Bi2Se3 and Sb2Te3

TL;DR

This study uses ab-initio calculations to analyze the topological properties and surface states of 3D strong topological insulators Bi2Se3, Bi2Te3, and Sb2Te3, and introduces a method to construct accurate effective Hamiltonians.

Contribution

It provides a detailed analysis of topological surface states and introduces a procedure for creating effective Hamiltonians using projected atomic Wannier functions.

Findings

Surface states characterized by penetration depth and spin-resolved Fermi surfaces.

A new method for constructing effective Hamiltonians maintaining system symmetries.

Discussion of 3D topological phase transition in Sb2(Te1-xSex)3 alloy.

Abstract

Bi2Se3, Bi2Te3 and Sb2Te3 compounds are recently predicted to be 3-dimentional (3D) strong topological insulators. In this paper, based on ab-initio calculations, we study in detail the topological nature and the surface states of this family compounds. The penetration depth and the spin-resolved Fermi surfaces of the surface states will be analyzed. We will also present an procedure, from which highly accurate effective Hamiltonian can be constructed, based on projected atomic Wannier functions (which keep the symmetries of the systems). Such Hamiltonian can be used to study the semi-infinite systems or slab type supercells efficiently. Finally, we discuss the 3D topological phase transition in Sb2(Te1-xSex)3 alloy system.