First-principles studies of the three-dimensional strong topological insulators Bi2Te3, Bi2Se3 and Sb2Te3

By Wei Zhang, R. Yu, Hai-Jun Zhang, X. Dai, Z. Fang. 2010

315 citations recorded by the source corpus.

Bi2Se3, Bi2Te3 and Sb2Te3 compounds have recently been predicted to be three-dimensional (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 of compounds. The penetration depth and the spin-resolved Fermi surfaces of the surface states are analyzed. We also present a procedure from which a highly accurate effective Hamiltonian can be constructed based on projected atomic Wannier functions (which keep the symmetries of the systems). Such a Hamiltonian can be used to study the semi-infinite systems or slab-type supercells efficiently. Finally, we discuss the 3D topological phase transition in the Sb2(Te1−xSex)3 alloy system.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/d95ff37e3df84eaec029f0bcaca29e0a566b78c0

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Ivo Souza
2. Nicola Marzari
3. D. Vanderbilt
4. Arash A. Mostofi
5. Jonathan R. Yates
6. Feliciano Giustino
7. S. Tsirkin
8. J. Ibañez-Azpiroz

In Materials Chemistry

1. Nicola Marzari
2. D. Vanderbilt
3. Ivo Souza
4. Jonathan R. Yates
5. Alexander A. Balandin
6. Vadim A. Markel

Citations in the corpus

• Maximally-localized Wannier Functions: Theory and Applications (2011, methodology): “The truncated-slab approach was applied by Zhang et al. (2010) to the stoichiometric three-dimensional TIs Sb2Te3, Bi2Se3, and Bi2Te3.”