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, G. M. Rignanese

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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.

Original languageEnglish
Article number241201
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
Publication statusPublished - 5 Dec 2011
Externally publishedYes


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