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Title: Prediction of optical properties of F centers in oxides from quasiparticle excitations
Authors: Tosoni, Sergio
Fernandez Hevia, Daniel
Perez Peña, Jesús 
Illas, Francesc
UNESCO Clasification: 2307 Química física
Keywords: Optical properties of metals
Electronic excitation
Metallic oxides, et al
Issue Date: 2012
Publisher: 1098-0121
Journal: Physical Review B - Condensed Matter and Materials Physics 
Abstract: Electrons trapped at the cavity of oxygen vacancies on MgO, CaO, and ZnO have important physical and chemical properties. In particular they exhibit well-defined spectroscopic features. Here, these are investigated by means of the self-consistent many-body perturbation theory-based GW method, using periodic models and reasonably large supercells. The excitations predicted from the quasiparticle band structure calculations are in good agreement with experiment and with calculations from embedded cluster models, thus opening the way to interpret spectroscopic features of point defects in oxides and materials that cannot be represented by embedded clusters.
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.85.115114
Source: Physical Review B - Condensed Matter and Materials Physics [ISSN 1098-0121], v. 85 (115114)
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