Schottky defects in cubic lattice of SrTiO3
Structural and electronic properties produced by formation of Schottky defects in cubic structure of SrTiO3 crystal are investigated by means of a quantum-chemical simulation based on the Hartree-Fock methodology. The occurrence of Sr partial Schottky defect (VSr+VO) and two types of Ti partial Scho...
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2008
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| Online Access: | http://dspace.utpl.edu.ec/handle/123456789/19295 |
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| author | Stashans, A. |
| author2 | Villamagua Conza, L. |
| author2_role | author |
| author_facet | Stashans, A. Villamagua Conza, L. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Villamagua Conza, L. |
| dc.date.none.fl_str_mv | 07/12/2008 2008-11-13 2009-02-01 2017-06-16T22:03:18Z 2017-06-16T22:03:18Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.jpcs.2008.11.020 223697 10.1016/j.jpcs.2008.11.020 http://dspace.utpl.edu.ec/handle/123456789/19295 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Journal of Physics and Chemistry of Solids |
| 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 | A. Oxides |
| dc.title.none.fl_str_mv | Schottky defects in cubic lattice of SrTiO3 |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Structural and electronic properties produced by formation of Schottky defects in cubic structure of SrTiO3 crystal are investigated by means of a quantum-chemical simulation based on the Hartree-Fock methodology. The occurrence of Sr partial Schottky defect (VSr+VO) and two types of Ti partial Schottky defects (VTi+2VO) is modeled using a supercell containing 135 atoms. Vacancy-induced changes in the positions of their neighboring atoms are analyzed in light of the computed electron density redistribution in the defective region of supercell. The observed local one-electron energy levels in the gap between the upper valence band and the conduction band can be attributed to the presence of anion and cation vacancies. © 2008 Elsevier Ltd. All rights reserved. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_3358f64e37046df64a55e42b86d42332 |
| identifier_str_mv | 10.1016/j.jpcs.2008.11.020 223697 |
| 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:123456789/19295 |
| publishDate | 2008 |
| publisher.none.fl_str_mv | Journal of Physics and Chemistry of Solids |
| 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 | Schottky defects in cubic lattice of SrTiO3Stashans, A.Villamagua Conza, L.A. OxidesStructural and electronic properties produced by formation of Schottky defects in cubic structure of SrTiO3 crystal are investigated by means of a quantum-chemical simulation based on the Hartree-Fock methodology. The occurrence of Sr partial Schottky defect (VSr+VO) and two types of Ti partial Schottky defects (VTi+2VO) is modeled using a supercell containing 135 atoms. Vacancy-induced changes in the positions of their neighboring atoms are analyzed in light of the computed electron density redistribution in the defective region of supercell. The observed local one-electron energy levels in the gap between the upper valence band and the conduction band can be attributed to the presence of anion and cation vacancies. © 2008 Elsevier Ltd. All rights reserved.Journal of Physics and Chemistry of Solids2017-06-16T22:03:18Z2008-11-132017-06-16T22:03:18Z2009-02-0107/12/2008info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1016/j.jpcs.2008.11.02022369710.1016/j.jpcs.2008.11.020http://dspace.utpl.edu.ec/handle/123456789/19295Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:18Zoai:dspace.utpl.edu.ec:123456789/19295Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:18Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Schottky defects in cubic lattice of SrTiO3 Stashans, A. A. Oxides |
| status_str | publishedVersion |
| title | Schottky defects in cubic lattice of SrTiO3 |
| title_full | Schottky defects in cubic lattice of SrTiO3 |
| title_fullStr | Schottky defects in cubic lattice of SrTiO3 |
| title_full_unstemmed | Schottky defects in cubic lattice of SrTiO3 |
| title_short | Schottky defects in cubic lattice of SrTiO3 |
| title_sort | Schottky defects in cubic lattice of SrTiO3 |
| topic | A. Oxides |
| url | http://dspace.utpl.edu.ec/handle/123456789/19295 |