Title
<tex>$G^{0}W^{0}$</tex> band gap of ZnO : effects of plasmon-pole models
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
84(2011) :24 , p. 241201,1-241201,5
ISSN
1098-0121
ISI
000297766600001
Article Reference
241201
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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)].
Full text (open access)
https://repository.uantwerpen.be/docman/irua/643a4d/d9f61002.pdf
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