Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in the GW Formalism

Silvana Botti and Miguel A. L. Marques
Phys. Rev. Lett. 110, 226404 – Published 31 May 2013

Abstract

The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the lattice polarization to the screening of the electron-electron interaction. To solve this problem, we derive within the GW formalism a generalized plasmon-pole model that accounts for lattice polarization. The resulting GW self-energy is used to calculate the band structures of a set of binary semiconductors and insulators. The lattice contribution always decreases the band gap. The shrinkage increases with the size of the longitudinal-transverse optical splitting and it can represent more than 15% of the band gap in highly polar compounds, reducing the band-gap percentage error by a factor of 3.

  • Received 8 March 2013

DOI:https://doi.org/10.1103/PhysRevLett.110.226404

© 2013 American Physical Society

Authors & Affiliations

Silvana Botti and Miguel A. L. Marques

  • Institut Lumière Matière, UMR5306 Université Lyon 1—CNRS, Université de Lyon 69622 Villeurbanne cedex, France
  • European Theoretical Spectroscopy Facility

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Issue

Vol. 110, Iss. 22 — 31 May 2013

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