TY - JOUR
T1 - G0W0 band gap of ZnO
T2 - Effects of plasmon-pole models
AU - Stankovski, M.
AU - Antonius, G.
AU - Waroquiers, D.
AU - Miglio, A.
AU - Dixit, H.
AU - Sankaran, K.
AU - Giantomassi, M.
AU - Gonze, X.
AU - Côté, M.
AU - Rignanese, G. M.
PY - 2011/12/5
Y1 - 2011/12/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84855388507&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.84.241201
DO - 10.1103/PhysRevB.84.241201
M3 - Article
AN - SCOPUS:84855388507
SN - 1098-0121
VL - 84
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 24
M1 - 241201
ER -