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

Stankovski, M. LU ; Antonius, G. ; Waroquiers, D. ; Miglio, A. ; Dixit, H. ; Sankaran, K. ; Giantomassi, M. ; Gonze, X. ; Côté, M. and Rignanese, G. M. (2011) In Physical Review B - Condensed Matter and Materials Physics 84(24).
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.

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author
; ; ; ; ; ; ; ; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B - Condensed Matter and Materials Physics
volume
84
issue
24
article number
241201
publisher
American Physical Society
external identifiers
  • scopus:84855388507
ISSN
1098-0121
DOI
10.1103/PhysRevB.84.241201
language
English
LU publication?
no
id
72a715e2-fbdb-47aa-b3ad-43b7942499c7
date added to LUP
2019-03-06 15:19:01
date last changed
2022-01-31 17:59:05
@article{72a715e2-fbdb-47aa-b3ad-43b7942499c7,
  abstract     = {{<p>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.</p>}},
  author       = {{Stankovski, M. and Antonius, G. and Waroquiers, D. and Miglio, A. and Dixit, H. and Sankaran, K. and Giantomassi, M. and Gonze, X. and Côté, M. and Rignanese, G. M.}},
  issn         = {{1098-0121}},
  language     = {{eng}},
  month        = {{12}},
  number       = {{24}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B - Condensed Matter and Materials Physics}},
  title        = {{G0W0 band gap of ZnO : Effects of plasmon-pole models}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.84.241201}},
  doi          = {{10.1103/PhysRevB.84.241201}},
  volume       = {{84}},
  year         = {{2011}},
}