First-principles studies of the three-dimensional strong topological insulators Bi₂Te₃, Bi₂Se₃and Sb₂Te₃

Abstract

Bi2Se3, Bi2Te3 and Sb2Te3 compounds are recently predicted to be\n3-dimentional (3D) strong topological insulators. In this paper, based on\nab-initio calculations, we study in detail the topological nature and the\nsurface states of this family compounds. The penetration depth and the\nspin-resolved Fermi surfaces of the surface states will be analyzed. We will\nalso present an procedure, from which highly accurate effective Hamiltonian can\nbe constructed, based on projected atomic Wannier functions (which keep the\nsymmetries of the systems). Such Hamiltonian can be used to study the\nsemi-infinite systems or slab type supercells efficiently. Finally, we discuss\nthe 3D topological phase transition in Sb2(Te1-xSex)3 alloy system.\n