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

Full 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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Author information

Author/s: Carrasco, Javier (J); Sousa, Carmen (C); Illas, Francesc (F); Sushko, Peter V (PV); Shluger, Alexander L (AL);

Affiliation: Departament de Quimíca Física, Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain.

Journal and publication information

Publication Type: Journal Article

Journal: The Journal of chemical physics (J Chem Phys), published in United States. (Language: eng)

Reference: 2006-Aug; vol 125 (issue 7) : pp 074710

Dates: Created 2006/08/31; Completed 2007/01/12;

PMID: 16942367, status: PubMed-not-MEDLINE (last retrieval date: 12/26/2008)

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