G(0)W(0) band gap of ZnO: Effects of plasmon-pole models

Article

关键词: QUASI-PARTICLE ENERGIES;    DIELECTRIC-CONSTANT;    SEMICONDUCTORS;    INSULATORS;    SOLIDS;   

DOI  :  10.1103/PhysRevB.84.241201

来源: SCIE

【 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)].

【 授权许可】

Free