Carrasco Rodríguez, JavierSousa Romero, CarmenIllas i Riera, FrancescSushko, P.V.Shluger, A.L.2020-02-192020-02-192006-08-210021-9606https://hdl.handle.net/2445/150704We calculated the optical absorption and luminescence energies of electrons trapped at oxygen vacancies in CaO using a consistent embedded cluster method which accounts for the long-range polarization effects and partial covalence of CaO. Optical absorption and luminescence energies of neutral 􏰏F center􏰎 and positively charged 􏰏F+ center􏰎 vacancies are calculated by means of time dependent density functional theory using the B3LYP exchange-correlation density functional. Our results demonstrate that using large basis sets to describe a diffuse nature of excited states, and properly accounting for long-range polarization induced by charged and excited defect states, is crucial for accurate predictions of optical excitation and luminescence energies of these defects.1 p.application/pdfeng(c) American Institute of Physics , 2006Polarització (Llum)Propietats òptiquesLuminescènciaPolarization (Light)Optical propertiesLuminescenceinfo:eu-repo/semantics/article5407522020-02-19info:eu-repo/semantics/openAccess