Effects of Nb impurity on orthorhombic PbZrO3 crystals
A study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective...
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| פורמט: | article |
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2008
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| גישה מקוונת: | http://dspace.utpl.edu.ec/handle/123456789/19276 |
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הוספת תג
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הוספת תג | _version_ | 1863437815711268864 |
|---|---|
| author | Rivera Escobar, R. |
| author2 | Stashans, A. |
| author2_role | author |
| author_facet | Rivera Escobar, R. Stashans, A. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Rivera Escobar, R. Stashans, A. |
| dc.date.none.fl_str_mv | 2008-08-21 2008-10-01 2017-06-16T22:03:16Z 2017-06-16T22:03:16Z 30/09/2008 |
| dc.identifier.none.fl_str_mv | 10.1088/0031-8949/78/04/045601 318949 10.1088/0031-8949/78/04/045601 http://dspace.utpl.edu.ec/handle/123456789/19276 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Physica Scripta |
| 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 | pbzro3 hartree fock method nb impurity |
| dc.title.none.fl_str_mv | Effects of Nb impurity on orthorhombic PbZrO3 crystals |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | A study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective region points to defect-outward atomic movements, which are accompanied by some reduction of atomic charges. It is observed that an extra electron imposed by the Nb impurity is transferred to the conduction band of the material and contributes to the n-type electrical conductivity, explaining indirectly some of the experimental observations. © 2008 The Royal Swedish Academy of Sciences. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_0e5dd8cd2148d032d161074220468886 |
| identifier_str_mv | 10.1088/0031-8949/78/04/045601 318949 |
| 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:123456789/19276 |
| publishDate | 2008 |
| publisher.none.fl_str_mv | Physica Scripta |
| 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 | Effects of Nb impurity on orthorhombic PbZrO3 crystalsRivera Escobar, R.Stashans, A.pbzro3hartreefock methodnb impurityA study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective region points to defect-outward atomic movements, which are accompanied by some reduction of atomic charges. It is observed that an extra electron imposed by the Nb impurity is transferred to the conduction band of the material and contributes to the n-type electrical conductivity, explaining indirectly some of the experimental observations. © 2008 The Royal Swedish Academy of Sciences.Physica Scripta2017-06-16T22:03:16Z2008-08-212017-06-16T22:03:16Z2008-10-0130/09/2008info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1088/0031-8949/78/04/04560131894910.1088/0031-8949/78/04/045601http://dspace.utpl.edu.ec/handle/123456789/19276Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:16Zoai:dspace.utpl.edu.ec:123456789/19276Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:16Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Effects of Nb impurity on orthorhombic PbZrO3 crystals Rivera Escobar, R. pbzro3 hartree fock method nb impurity |
| status_str | publishedVersion |
| title | Effects of Nb impurity on orthorhombic PbZrO3 crystals |
| title_full | Effects of Nb impurity on orthorhombic PbZrO3 crystals |
| title_fullStr | Effects of Nb impurity on orthorhombic PbZrO3 crystals |
| title_full_unstemmed | Effects of Nb impurity on orthorhombic PbZrO3 crystals |
| title_short | Effects of Nb impurity on orthorhombic PbZrO3 crystals |
| title_sort | Effects of Nb impurity on orthorhombic PbZrO3 crystals |
| topic | pbzro3 hartree fock method nb impurity |
| url | http://dspace.utpl.edu.ec/handle/123456789/19276 |