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http://hdl.handle.net/2445/150704
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 Luminescència Polarization (Light) Optical properties Luminescence |
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. |
Note: | Reproducció del document publicat a: https://doi.org/10.1063/1.2337292 |
It is part of: | Journal of Chemical Physics, 2006, vol. 125, num. 7, p. 074710-1-074710-9 |
URI: | http://hdl.handle.net/2445/150704 |
Related resource: | https://doi.org/10.1063/1.2337292 |
ISSN: | 0021-9606 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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