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
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.
Key words: Topical issue: Challenges and solutions in GW calculations for complex systems. Guest editors: Feliciano Giustino, Paolo Umari and Angel Rubio
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2012