G0W0 band gap of ZnO : Effects of plasmon-pole models
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/72a715e2-fbdb-47aa-b3ad-43b7942499c7
- author
- Stankovski, M. LU ; Antonius, G. ; Waroquiers, D. ; Miglio, A. ; Dixit, H. ; Sankaran, K. ; Giantomassi, M. ; Gonze, X. ; Côté, M. and Rignanese, G. M.
- publishing date
- 2011-12-05
- 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}}, }