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http://hdl.handle.net/2445/150704
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DC Field | Value | Language |
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dc.contributor.author | Carrasco Rodríguez, Javier | - |
dc.contributor.author | Sousa Romero, Carmen | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.contributor.author | Sushko, P.V. | - |
dc.contributor.author | Shluger, A.L. | - |
dc.date.accessioned | 2020-02-19T12:17:30Z | - |
dc.date.available | 2020-02-19T12:17:30Z | - |
dc.date.issued | 2006-08-21 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/2445/150704 | - |
dc.description.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. | - |
dc.format.extent | 1 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Institute of Physics | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1063/1.2337292 | - |
dc.relation.ispartof | Journal of Chemical Physics, 2006, vol. 125, num. 7, p. 074710-1-074710-9 | - |
dc.relation.uri | https://doi.org/10.1063/1.2337292 | - |
dc.rights | (c) American Institute of Physics , 2006 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Polarització (Llum) | - |
dc.subject.classification | Propietats òptiques | - |
dc.subject.classification | Luminescència | - |
dc.subject.other | Polarization (Light) | - |
dc.subject.other | Optical properties | - |
dc.subject.other | Luminescence | - |
dc.title | Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 540752 | - |
dc.date.updated | 2020-02-19T12:17:30Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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540752.pdf | 402.95 kB | Adobe PDF | View/Open |
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