title: G0W0 band structure of CdWO4.
abstract: The full quasiparticle band structure of CdWO4 is calculated within the single-shot GW (G0W0) approximation using maximally localized Wannier functions, which allows one to assess the validity of the commonly used scissor operator. Calculations are performed using the Godby-Needs plasmon pole model and the accurate contour deformation technique. It is shown that while the two methods yield identical band gap energies, the low-lying states are given inaccurately by the plasmon pole model. We report a band gap energy of 4.94 eV, including spin-orbit interaction at the DFT-LDA (density functional theory-local density approximation) level. Quasiparticle renormalization in CdWO4 is shown to be correlated with localization distance. Electron and hole effective masses are calculated at the DFT and G0W0 levels.
authors.affiliation: Institute of Physics, University of Tartu, Riia 142, 51014 Tartu, Estonia.
authors.forename: Raul
authors.initials: R
authors.lastname: Laasner
mesh_terms: D019187:Cadmium Compounds / Q000737:chemistry*; D003198:Computer Simulation; D004579:Electron Transport; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D020349:Surface Plasmon Resonance / Q000379:methods*; D017973:Tungsten Compounds / Q000737:chemistry*
chemical_list: D019187:Cadmium Compounds; D017973:Tungsten Compounds; C052547:cadmium tungsten oxide