2026-04-13T01:21:56Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1507042025-11-19T20:34:15Zcom_2072_1057col_2072_478796col_2072_478917

urn:hdl:2445/150704 Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations Carrasco Rodríguez, Javier Sousa Romero, Carmen Illas i Riera, Francesc Sushko, P.V. Shluger, A.L. Polarització (Llum) Propietats òptiques Luminescència Polarization (Light) Optical properties Luminescence 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. 2020-02-19T12:17:30Z 2020-02-19T12:17:30Z 2006-08-21 2020-02-19T12:17:30Z info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Reproducció del document publicat a: https://doi.org/10.1063/1.2337292 Journal of Chemical Physics, 2006, vol. 125, num. 7, p. 074710-1-074710-9 https://doi.org/10.1063/1.2337292 (c) American Institute of Physics , 2006 info:eu-repo/semantics/openAccess American Institute of Physics Articles publicats en revistes (Ciència dels Materials i Química Física)