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The quasiparticle band gap in the topological insulator Bi2Te3
We present a theoretical study of dispersion of states which form the bulk
band-gap edges in the three-dimensional topological insulator Bi2Te3. Within
density functional theory, we analyze the effect of atomic positions varying
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.Comment: 12 pages, 6 figures, 5 table
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