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Title

Quasiparticle band gap in the topological insulator Bi2Te3

AuthorsNechaev, I. A.; Chulkov, Eugene V.
Issue Date2013
PublisherAmerican Physical Society
CitationPhysical Review B 88: 165135 (2013)
AbstractWe present a theoretical study of dispersion of states that form the bulk band-gap edges in the three-dimensional topological insulator Bi 2Te3. Within density functional theory, we analyze the effect of atomic positions varied within the error range of the available experimental data and approximation chosen for the exchange-correlation functional on the bulk band gap and k-space location of valence- and conduction-band extrema. For each set of the positions with different exchange-correlation functionals, we show how many-body corrections calculated within a one-shot GW approach affect the mentioned characteristics of electronic structure of Bi2Te3. We thus also illustrate to what degree the one-shot GW results are sensitive to the reference one-particle band structure in the case of bismuth telluride. We found that for this topological insulator the GW corrections enlarge the fundamental band gap and for certain atomic positions and reference band structure bring its value in close agreement with experiment. © 2013 American Physical Society.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.88.165135
URIhttp://hdl.handle.net/10261/102450
DOI10.1103/PhysRevB.88.165135
Identifiersdoi: 10.1103/PhysRevB.88.165135
issn: 1098-0121
e-issn: 1550-235X
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