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

Understand

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).