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Title: Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations
Author: Carrasco Rodríguez, Javier
Sousa Romero, Carmen
Illas i Riera, Francesc
Sushko, P.V.
Shluger, A.L.
Keywords: Polarització (Llum)
Propietats òptiques
Polarization (Light)
Optical properties
Issue Date: 21-Aug-2006
Publisher: American Institute of Physics
Abstract: 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.
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It is part of: Journal of Chemical Physics, 2006, vol. 125, num. 7, p. 074710-1-074710-9
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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