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

被引：106

作者：

Stankovski, M. ^{[1
]}

Antonius, G. ^{[1
,2
]}

Waroquiers, D. ^{[1
]}

Miglio, A. ^{[1
]}

Dixit, H. ^{[3
]}

Sankaran, K. ^{[1
]}

Giantomassi, M. ^{[1
]}

Gonze, X. ^{[1
]}

Cote, M. ^{[2
]}

Rignanese, G. -M. ^{[1
]}

机构：

[1] Catholic Univ Louvain, Inst Mat Condensee & Nanosci IMCN, Nanoscop Phys NAPS, B-1348 Louvain, Belgium

[2] Univ Montreal, Dept Phys, Montreal, PQ H3C 3J7, Canada

[3] Univ Antwerp, Condensed Matter Theory CMT, Electron Microscopy Mat Sci EMAT, Dept Fys, B-2020 Antwerp, Belgium

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 24期

基金：

加拿大自然科学与工程研究理事会;

关键词：

QUASI-PARTICLE ENERGIES; DIELECTRIC-CONSTANT; SEMICONDUCTORS; INSULATORS; SOLIDS;

D O I：

10.1103/PhysRevB.84.241201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Carefully converged calculations are performed for the band gap of ZnO within many-body perturbation theory (G(0)W(0) 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 G(0)W(0) approach as compared to experiment, contrary to the recent claim of Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)].

引用

页数：5

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