Theoretical study of influencing factors on the dispersion of bulk band-gap edges and the surface states in topological insulators Bi{sub 2}Te{sub 3} and Bi{sub 2}Se{sub 3}

Journal Article · Sat Jun 15 00:00:00 EDT 2013 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776113060216· OSTI ID:22122851

Nechaev, I. A. ^[1]; Chulkov, E. V. ^[2]

---

1. Tomsk State University (Russian Federation)
2. Donostia International Physics Center (DIPC) (Spain)

The dispersion of the band-gap edge states in bulk topological insulators Bi{sub 2}Te{sub 3} and Bi{sub 2}Se{sub 3} is considered within density functional theory. The dependences of this dispersion both on the approximation used for an exchange-correlation functional at fixed unit cell parameters and atomic positions and on these parameters and positions that are obtained upon structural relaxation performed using a certain approximated functional are analyzed. The relative position of the Dirac point of topologically protected surface states and the valence band maximum in the surface electronic structure of the topological insulators is discussed.

• OSTI ID: 22122851
• Journal Information: Journal of Experimental and Theoretical Physics, Vol. 116, Issue 6; Other Information: Copyright (c) 2013 Pleiades Publishing, Ltd.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
BISMUTH SELENIDES
BISMUTH TELLURIDES
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
RELAXATION
SURFACES
VALENCE