학술논문
G0 W0 band gap of ZnO: Effects of plasmon-pole models.
Document Type
Article
Author
Source
Subject
*BAND gaps
*PERTURBATION theory
*PLASMONS (Physics)
*DEFORMATIONS (Mechanics)
*ZINC oxide
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Language
ISSN
1098-0121
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)]. [ABSTRACT FROM AUTHOR]