Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/51107
Título: Prediction of optical properties of F centers in oxides from quasiparticle excitations
Autores/as: Tosoni, Sergio
Fernandez Hevia, Daniel
Perez Peña, Jesús 
Illas, Francesc
Clasificación UNESCO: 2307 Química física
Palabras clave: Optical properties of metals
Quasiparticles
Electronic excitation
Oxygen
Metallic oxides, et al.
Fecha de publicación: 2012
Editor/a: 1098-0121
Publicación seriada: Physical Review B - Condensed Matter and Materials Physics 
Resumen: 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.
URI: http://hdl.handle.net/10553/51107
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.85.115114
Fuente: Physical Review B - Condensed Matter and Materials Physics [ISSN 1098-0121], v. 85 (115114)
Colección:Artículos
miniatura
Adobe PDF (141,23 kB)
Vista completa

Citas SCOPUSTM   

7
actualizado el 29-dic-2024

Citas de WEB OF SCIENCETM
Citations

7
actualizado el 29-dic-2024

Visitas

75
actualizado el 29-jun-2024

Descargas

127
actualizado el 29-jun-2024

Google ScholarTM

Verifica

Altmetric


Comparte



Exporta metadatos



Los elementos en ULPGC accedaCRIS están protegidos por derechos de autor con todos los derechos reservados, a menos que se indique lo contrario.