Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts

H. Peelaers, B. Partoens, M. Giantomassi, T. Rangel, E. Goossens, G.-M. Rignanese, X. Gonze, and F. M. Peeters
Phys. Rev. B 83, 045306 – Published 21 January 2011

Abstract

Starting from fully converged density-functional theory calculations, the quasiparticle corrections are calculated for different sized Si and Ge nanowires using the GW approximation. The effectiveness of recently developed techniques in speeding up the convergence of the quasiparticle calculations is demonstrated. The complete quasiparticle band structures are also obtained using an interpolation technique based on maximallylocalized Wannier functions. From the quasiparticle results, we assess the correctness of the commonly applied scissor-shift correction. Dispersion changes are observed, which are also reflected in changes in the effective band masses calculated taking into account quasiparticle corrections.

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  • Received 8 September 2010

DOI:https://doi.org/10.1103/PhysRevB.83.045306

© 2011 American Physical Society

Authors & Affiliations

H. Peelaers1,*, B. Partoens2,†, M. Giantomassi2, T. Rangel2, E. Goossens2, G.-M. Rignanese2, X. Gonze2, and F. M. Peeters2,‡

  • 1Universiteit Antwerpen, Departement Fysica, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium
  • 2Université Catholique de Louvain, Institute of Condensed Matter and Nanosciences, Place Croix du Sud 1 bte 3, B-1348 Louvain-la Neuve, Belgium

  • *Hartwin.Peelaers@ua.ac.be
  • Bart.Partoens@ua.ac.be
  • Francois.Peeters@ua.ac.be

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Vol. 83, Iss. 4 — 1 January 2011

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