# name
Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations

# metadata.dc.description.abstract[].value
We 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.

# metadata.dc.rights[].value
(c) American Institute of Physics , 2006

# metadata.dc.source[].value
Articles publicats en revistes (Ciència dels Materials i Química Física)

# metadata.dc.title[].value
Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations