• Rapid Communication

G0W0 band gap of ZnO: Effects of plasmon-pole models

M. Stankovski, G. Antonius, D. Waroquiers, A. Miglio, H. Dixit, K. Sankaran, M. Giantomassi, X. Gonze, M. Côté, and G.-M. Rignanese
Phys. Rev. B 84, 241201(R) – Published 5 December 2011

Abstract

Carefully converged calculations are performed for the band gap of ZnO within many-body perturbation theory (G0W0 approximation). The results obtained using four different well-established plasmon-pole models are compared with those of explicit calculations without such models (the contour-deformation approach). This comparison shows that, surprisingly, plasmon-pole models depending on the f-sum rule gives less precise results. In particular, it confirms that the band gap of ZnO is underestimated in the G0W0 approach as compared to experiment, contrary to the recent claim of Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)].

  • Figure
  • Figure
  • Figure
  • Received 23 October 2011

DOI:https://doi.org/10.1103/PhysRevB.84.241201

©2011 American Physical Society

Authors & Affiliations

M. Stankovski1, G. Antonius1,2, D. Waroquiers1, A. Miglio1, H. Dixit3, K. Sankaran1, M. Giantomassi1, X. Gonze1, M. Côté2, and G.-M. Rignanese1

  • 1Institut de la Matière Condensée et des Nanosciences (IMCN)-Nanoscopic Physics (NAPS), Université Catholique de Louvain, Place Croix du Sud 1, B-1348 Louvain-la-Neuve, Belgium
  • 2Département de Physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Canada H3C 3J7
  • 3Condensed Matter Theory (CMT)-Electron Microscopy for Materials Science (EMAT), Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020, Antwerpen, Belgium

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 84, Iss. 24 — 15 December 2011

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×