A quantum mechanical study of La-doped Pb(Zr,Ti)O3
Lanthanum-modified Pb(Zr,Ti)O3 (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr0.53Ti0.47O3, of the crystal was considered throughout the study. The obtained results show the outward atomic displa...
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2007
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| Acceso en línea: | http://dspace.utpl.edu.ec/handle/123456789/18852 |
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Agregar Etiqueta | _version_ | 1858999309116112896 |
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| author | Stashans, A. |
| author_facet | Stashans, A. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. |
| dc.date.none.fl_str_mv | 2007-04-15 2017-06-16T22:02:28Z 2017-06-16T22:02:28Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.physb.2006.11.026 9214526 10.1016/j.physb.2006.11.026 http://dspace.utpl.edu.ec/handle/123456789/18852 |
| 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 and structural property |
| dc.title.none.fl_str_mv | A quantum mechanical study of La-doped Pb(Zr,Ti)O3 |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Lanthanum-modified Pb(Zr,Ti)O3 (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr0.53Ti0.47O3, of the crystal was considered throughout the study. The obtained results show the outward atomic displacements with respect to the La impurity within the defective region and also the increase of covalent nature in the chemical bonding of the material. These outcomes are discussed and analyzed in light of the available experimental data. The occurrence of Jahn-Teller self-trapped electron polarons is predicted in the present report. © 2006 Elsevier B.V. All rights reserved. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_ea927ccd0317cbe5db59f0f1e74e7315 |
| identifier_str_mv | 10.1016/j.physb.2006.11.026 9214526 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/18852 |
| publishDate | 2007 |
| 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 mechanical study of La-doped Pb(Zr,Ti)O3Stashans, A.Electronic and structural propertyLanthanum-modified Pb(Zr,Ti)O3 (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr0.53Ti0.47O3, of the crystal was considered throughout the study. The obtained results show the outward atomic displacements with respect to the La impurity within the defective region and also the increase of covalent nature in the chemical bonding of the material. These outcomes are discussed and analyzed in light of the available experimental data. The occurrence of Jahn-Teller self-trapped electron polarons is predicted in the present report. © 2006 Elsevier B.V. All rights reserved.Physica B: Condensed Matter2017-06-16T22:02:28Z2017-06-16T22:02:28Z2007-04-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1016/j.physb.2006.11.026921452610.1016/j.physb.2006.11.026http://dspace.utpl.edu.ec/handle/123456789/18852info:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:28Zoai:dspace.utpl.edu.ec:123456789/18852Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:28Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | A quantum mechanical study of La-doped Pb(Zr,Ti)O3 Stashans, A. Electronic and structural property |
| status_str | publishedVersion |
| title | A quantum mechanical study of La-doped Pb(Zr,Ti)O3 |
| title_full | A quantum mechanical study of La-doped Pb(Zr,Ti)O3 |
| title_fullStr | A quantum mechanical study of La-doped Pb(Zr,Ti)O3 |
| title_full_unstemmed | A quantum mechanical study of La-doped Pb(Zr,Ti)O3 |
| title_short | A quantum mechanical study of La-doped Pb(Zr,Ti)O3 |
| title_sort | A quantum mechanical study of La-doped Pb(Zr,Ti)O3 |
| topic | Electronic and structural property |
| url | http://dspace.utpl.edu.ec/handle/123456789/18852 |