Physics – Condensed Matter – Materials Science
Scientific paper
2010-03-26
New J. Phys. 12, 065013 (2010)
Physics
Condensed Matter
Materials Science
8 pages,17 figures
Scientific paper
10.1088/1367-2630/12/6/065013
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.
Dai Xian-Xin
Fang Zhong
Yu Rui
Zhang Hai-Jun
Zhang Wanchuan
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