A quantum-chemical study of phosphor impurity in BaTiO3 crystal
Structural and electronic effects produced by a P impurity in the cubic and tetragonal BaTiO3 lattices are investigated using a simple quantum chemical computer code based on the Hartree-Fock methodology. The obtained atomic displacements due to the defect present in otherwise pure crystal are mainl...
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| Format: | article |
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2007
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| Online adgang: | http://dspace.utpl.edu.ec/handle/123456789/19292 |
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Tilføj Tag | _version_ | 1858999311712387072 |
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| author | Stashans, A. |
| author2 | Vidal, G. |
| author2_role | author |
| author_facet | Stashans, A. Vidal, G. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Vidal, G. |
| dc.date.none.fl_str_mv | 2007-10-16 2008-04-01 2017-06-16T22:03:18Z 2017-06-16T22:03:18Z 29/11/2007 |
| dc.identifier.none.fl_str_mv | 10.1002/qua.21568 207608 10.1002/qua.21568 http://dspace.utpl.edu.ec/handle/123456789/19292 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | International Journal of Quantum Chemistry |
| 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 | BaTiO 3 |
| dc.title.none.fl_str_mv | A quantum-chemical study of phosphor impurity in BaTiO3 crystal |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Structural and electronic effects produced by a P impurity in the cubic and tetragonal BaTiO3 lattices are investigated using a simple quantum chemical computer code based on the Hartree-Fock methodology. The obtained atomic displacements due to the defect present in otherwise pure crystal are mainly toward the impurity atom, thus reducing the interatomic distances within the defective region. It is also found that the phosphor produces some redistribution of electron density from the defect-neighboring atoms toward the chemical bonds thus diminishing the charges on atoms. We also observe a local energy level in the band-gap of material being composed mainly of P 3s atomic orbital. The level finds itself close to the top of the upper valence band, in no case contributing into the n-type conductivity in BaTiO3. © 2007 Wiley Periodicals, Inc. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_db45bc5c91a801662a63ff3235be286b |
| identifier_str_mv | 10.1002/qua.21568 207608 |
| 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:123456789/19292 |
| publishDate | 2007 |
| publisher.none.fl_str_mv | International Journal of Quantum Chemistry |
| 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 phosphor impurity in BaTiO3 crystalStashans, A.Vidal, G.BaTiO 3Structural and electronic effects produced by a P impurity in the cubic and tetragonal BaTiO3 lattices are investigated using a simple quantum chemical computer code based on the Hartree-Fock methodology. The obtained atomic displacements due to the defect present in otherwise pure crystal are mainly toward the impurity atom, thus reducing the interatomic distances within the defective region. It is also found that the phosphor produces some redistribution of electron density from the defect-neighboring atoms toward the chemical bonds thus diminishing the charges on atoms. We also observe a local energy level in the band-gap of material being composed mainly of P 3s atomic orbital. The level finds itself close to the top of the upper valence band, in no case contributing into the n-type conductivity in BaTiO3. © 2007 Wiley Periodicals, Inc.International Journal of Quantum Chemistry2017-06-16T22:03:18Z2007-10-162017-06-16T22:03:18Z2008-04-0129/11/2007info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1002/qua.2156820760810.1002/qua.21568http://dspace.utpl.edu.ec/handle/123456789/19292Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:18Zoai:dspace.utpl.edu.ec:123456789/19292Institucionalhttps://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 | A quantum-chemical study of phosphor impurity in BaTiO3 crystal Stashans, A. BaTiO 3 |
| status_str | publishedVersion |
| title | A quantum-chemical study of phosphor impurity in BaTiO3 crystal |
| title_full | A quantum-chemical study of phosphor impurity in BaTiO3 crystal |
| title_fullStr | A quantum-chemical study of phosphor impurity in BaTiO3 crystal |
| title_full_unstemmed | A quantum-chemical study of phosphor impurity in BaTiO3 crystal |
| title_short | A quantum-chemical study of phosphor impurity in BaTiO3 crystal |
| title_sort | A quantum-chemical study of phosphor impurity in BaTiO3 crystal |
| topic | BaTiO 3 |
| url | http://dspace.utpl.edu.ec/handle/123456789/19292 |