A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals
Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects...
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| Format: | article |
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2006
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| Accés en línia: | http://dspace.utpl.edu.ec/handle/123456789/19213 |
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Afegir etiqueta | _version_ | 1858999311219556352 |
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| author | Stashans, A. |
| author2 | Serrano, S. Medina, P. |
| author2_role | author author |
| author_facet | Stashans, A. Serrano, S. Medina, P. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Serrano, S. Medina, P. |
| dc.date.none.fl_str_mv | 2006-05-31 2017-06-16T22:03:09Z 2017-06-16T22:03:09Z 31/05/2006 |
| dc.identifier.none.fl_str_mv | 10.1016/j.physb.2005.12.257 9214526 10.1016/j.physb.2005.12.257 http://dspace.utpl.edu.ec/handle/123456789/19213 |
| 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 | Electronic structure |
| dc.title.none.fl_str_mv | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results. © 2006 Elsevier B.V. All rights reserved. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_8c473c37480888faef6091ed16a4eab4 |
| identifier_str_mv | 10.1016/j.physb.2005.12.257 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:123456789/19213 |
| publishDate | 2006 |
| 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 | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystalsStashans, A.Serrano, S.Medina, P.Electronic structureInvestigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results. © 2006 Elsevier B.V. All rights reserved.Physica B: Condensed Matter2017-06-16T22:03:09Z2017-06-16T22:03:09Z2006-05-3131/05/2006info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1016/j.physb.2005.12.257921452610.1016/j.physb.2005.12.257http://dspace.utpl.edu.ec/handle/123456789/19213Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:09Zoai:dspace.utpl.edu.ec:123456789/19213Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:09Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals Stashans, A. Electronic structure |
| status_str | publishedVersion |
| title | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals |
| title_full | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals |
| title_fullStr | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals |
| title_full_unstemmed | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals |
| title_short | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals |
| title_sort | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals |
| topic | Electronic structure |
| url | http://dspace.utpl.edu.ec/handle/123456789/19213 |