Quasiparticle electronic structure of bismuth telluride in the GW approximation

Emmanouil Kioupakis, Murilo L. Tiago, and Steven G. Louie
Phys. Rev. B 82, 245203 – Published 9 December 2010

Abstract

The quasiparticle band structure of bismuth telluride (Bi2Te3), an important thermoelectric material that exhibits topologically insulating surface states, is calculated from first principles in the GW approximation. The quasiparticle energies are evaluated in fine detail in the first Brillouin zone using a Wannier-function interpolation method, allowing the accurate determination of the location of the band extrema (which is in the mirror plane) as well as the values of the quasiparticle band gap (0.17 eV) and effective-mass tensors. Spin-orbit interaction effects were included. The valence band exhibits two distinct maxima in the mirror plane that differ by just 1 meV, giving rise to one direct and one indirect band gap of very similar magnitude. The effective-mass tensors are in reasonable agreement with experiment. The Wannier interpolation coefficients can be used for the tight-binding parametrization of the band structure. Our work elucidates the electronic structure of Bi2Te3 and sheds light on its exceptional thermoelectric and topologically insulating properties.

  • Figure
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  • Received 13 September 2010

DOI:https://doi.org/10.1103/PhysRevB.82.245203

©2010 American Physical Society

Authors & Affiliations

Emmanouil Kioupakis1,2,3, Murilo L. Tiago1,2,4, and Steven G. Louie1,2

  • 1Department of Physics, University of California, Berkeley, California 94720, USA
  • 2Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  • 3Materials Department, University of California, Santa Barbara, California 93106, USA
  • 4Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

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Vol. 82, Iss. 24 — 15 December 2010

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