Eur. Phys. J. B (2012) 85: 322
https://doi.org/10.1140/epjb/e2012-30121-4

Regular Article

Effects of plasmon pole models on the G⁰W⁰ electronic structure of various oxides

¹ Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des Étoiles 8, bte L7.03.01, 1348 Louvain-la-Neuve, Belgium
² Département de physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville, H3C 3J7 Montréal, Canada

^a e-mail: anna.miglio@uclouvain.be

Received: 9 February 2012
Published online: 24 September 2012

Abstract

The electronic properties of three different oxides (ZnO, SnO₂ and SiO₂) are investigated within many-body perturbation theory in the G⁰W⁰ approximation. The frequency dependence of the dielectric function is either approximated using two different well-established plasmon-pole models (one of which enforces the fulfillment of the f-sum rule) or treated explicitly by means of the contour-deformation approach. Comparing these results, it is found that the plasmon-pole model enforcing the f-sum rule gives less accurate results for all three oxides. The calculated electronic properties are also compared with the available experimental data and previous ab initio results, focusing on the d state binding energies. The G⁰W⁰ approach leads to significantly improved band gaps with respect to calculations based on the density functional theory in the local density approximation.