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2006-08-21

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/150704

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

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https://doi.org/10.1063/1.2337292

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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Polarització (Llum), Propietats òptiques, Luminescència

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Polarization (Light), Optical properties, Luminescence

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

CARRASCO RODRÍGUEZ, Javier, et al. Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations. Journal of Chemical Physics. 2006. Vol. 125, num. 7, pags. 074710-1-074710-9. ISSN 0021-9606. [consulted: 17 of June of 2026]. Available at: https://hdl.handle.net/2445/150704

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