Fundamental and excited states of F-type centres in MgSiO3 perovskite
Quantum-chemical modelling based on the HartreeFock methodology and a periodic supercell model is done to study oxygen vacancy and F-type centres in the perovskite-type MgSiO3 crystal. The equilibrium geometry of defects is obtained, confirming the importance of electrostatic interaction in determin...
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2010
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| 在线阅读: | http://dspace.utpl.edu.ec/handle/123456789/19285 |
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| author | Stashans, A. |
| author2 | Piedra, L. Briceno, T. |
| author2_role | author author |
| author_facet | Stashans, A. Piedra, L. Briceno, T. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Piedra, L. Briceno, T. |
| dc.date.none.fl_str_mv | 2010-07-23 2010-10-15 2017-06-16T22:03:17Z 2017-06-16T22:03:17Z 29/07/2010 |
| dc.identifier.none.fl_str_mv | 10.1016/j.physb.2010.07.041 9214526 10.1016/j.physb.2010.07.041 http://dspace.utpl.edu.ec/handle/123456789/19285 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Physica B: Condensed Matter |
| dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositorio Universidad Técnica Particular de Loja instname:Universidad Técnica Particular de Loja instacron:UTPL |
| dc.subject.none.fl_str_mv | Crystal structure |
| dc.title.none.fl_str_mv | Fundamental and excited states of F-type centres in MgSiO3 perovskite |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Quantum-chemical modelling based on the HartreeFock methodology and a periodic supercell model is done to study oxygen vacancy and F-type centres in the perovskite-type MgSiO3 crystal. The equilibrium geometry of defects is obtained, confirming the importance of electrostatic interaction in determination of atomic shifts. The calculated relaxation energies due to the defect formation are between 8 and 10 eV, thus evidencing favourability in the occurrence of such defects. The wave functions describing both F+ and F centres are rather diffuse and the point defects are not well localised within the oxygen vacancy region. The ? SCF computed absorption energies due to the F-type centres fall well within the ultraviolet spectrum, between 136 and 254 nm for the F+ centre and between 163 and 248 nm for the F centre. © 2010 Elsevier B.V. All rights reserved. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_690c5a0545dfbaefab0408bae671882b |
| identifier_str_mv | 10.1016/j.physb.2010.07.041 9214526 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| language_invalid_str_mv | Inglés |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/19285 |
| publishDate | 2010 |
| publisher.none.fl_str_mv | Physica B: Condensed Matter |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| repository.mail.fl_str_mv | . |
| repository.name.fl_str_mv | Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Loja |
| repository_id_str | 1227 |
| spelling | Fundamental and excited states of F-type centres in MgSiO3 perovskiteStashans, A.Piedra, L.Briceno, T.Crystal structureQuantum-chemical modelling based on the HartreeFock methodology and a periodic supercell model is done to study oxygen vacancy and F-type centres in the perovskite-type MgSiO3 crystal. The equilibrium geometry of defects is obtained, confirming the importance of electrostatic interaction in determination of atomic shifts. The calculated relaxation energies due to the defect formation are between 8 and 10 eV, thus evidencing favourability in the occurrence of such defects. The wave functions describing both F+ and F centres are rather diffuse and the point defects are not well localised within the oxygen vacancy region. The ? SCF computed absorption energies due to the F-type centres fall well within the ultraviolet spectrum, between 136 and 254 nm for the F+ centre and between 163 and 248 nm for the F centre. © 2010 Elsevier B.V. All rights reserved.Physica B: Condensed Matter2017-06-16T22:03:17Z2010-07-232017-06-16T22:03:17Z2010-10-1529/07/2010info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1016/j.physb.2010.07.041921452610.1016/j.physb.2010.07.041http://dspace.utpl.edu.ec/handle/123456789/19285Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:17Zoai:dspace.utpl.edu.ec:123456789/19285Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:17Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Fundamental and excited states of F-type centres in MgSiO3 perovskite Stashans, A. Crystal structure |
| status_str | publishedVersion |
| title | Fundamental and excited states of F-type centres in MgSiO3 perovskite |
| title_full | Fundamental and excited states of F-type centres in MgSiO3 perovskite |
| title_fullStr | Fundamental and excited states of F-type centres in MgSiO3 perovskite |
| title_full_unstemmed | Fundamental and excited states of F-type centres in MgSiO3 perovskite |
| title_short | Fundamental and excited states of F-type centres in MgSiO3 perovskite |
| title_sort | Fundamental and excited states of F-type centres in MgSiO3 perovskite |
| topic | Crystal structure |
| url | http://dspace.utpl.edu.ec/handle/123456789/19285 |