Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3
A methodology based on the Hartree-Fock theory is used to study pure MgSiO3 crystals as well as Al doping in perovskite and ilmenite modifications of this mineral. Atomic displacements in the neighbourhood of the defect are obtained for cases when the Al substitutes for either Mg or Si host atoms. T...
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2009
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| On-line přístup: | http://dspace.utpl.edu.ec/handle/123456789/19296 |
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Přidat tag | _version_ | 1858364506109902848 |
|---|---|
| author | Stashans, A. |
| author2 | Chamba, G. Eras, L. |
| author2_role | author author |
| author_facet | Stashans, A. Chamba, G. Eras, L. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Chamba, G. Eras, L. |
| dc.date.none.fl_str_mv | 05/08/2009 2009-07-20 2010-04-01 2017-06-16T22:03:18Z 2017-06-16T22:03:18Z |
| dc.identifier.none.fl_str_mv | 10.1007/s00269-009-0323-1 3421791 10.1007/s00269-009-0323-1 http://dspace.utpl.edu.ec/handle/123456789/19296 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Physics and Chemistry of Minerals |
| 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 | Aluminium doping |
| dc.title.none.fl_str_mv | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3 |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | A methodology based on the Hartree-Fock theory is used to study pure MgSiO3 crystals as well as Al doping in perovskite and ilmenite modifications of this mineral. Atomic displacements in the neighbourhood of the defect are obtained for cases when the Al substitutes for either Mg or Si host atoms. The atomic relaxation is due to the changes produced upon the chemical bonding within the defective region and in some occasions obeys the Coulomb electrostatic interaction. Band structure properties are briefly revised for the pure and doped minerals. The occurrence of Al-bound hole polaron is predicted in the ilmenite mineral. The results of output are compared to the available reports on the same subject in both experimental and theoretical fields of the investigation. © Springer-Verlag 2009. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_b017bd4685b3b72edd5ee2a9fd0f539b |
| identifier_str_mv | 10.1007/s00269-009-0323-1 3421791 |
| 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:123456789/19296 |
| publishDate | 2009 |
| publisher.none.fl_str_mv | Physics and Chemistry of Minerals |
| 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 | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3Stashans, A.Chamba, G.Eras, L.Aluminium dopingA methodology based on the Hartree-Fock theory is used to study pure MgSiO3 crystals as well as Al doping in perovskite and ilmenite modifications of this mineral. Atomic displacements in the neighbourhood of the defect are obtained for cases when the Al substitutes for either Mg or Si host atoms. The atomic relaxation is due to the changes produced upon the chemical bonding within the defective region and in some occasions obeys the Coulomb electrostatic interaction. Band structure properties are briefly revised for the pure and doped minerals. The occurrence of Al-bound hole polaron is predicted in the ilmenite mineral. The results of output are compared to the available reports on the same subject in both experimental and theoretical fields of the investigation. © Springer-Verlag 2009.Physics and Chemistry of Minerals2017-06-16T22:03:18Z2009-07-202017-06-16T22:03:18Z2010-04-0105/08/2009info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1007/s00269-009-0323-1342179110.1007/s00269-009-0323-1http://dspace.utpl.edu.ec/handle/123456789/19296Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:18Zoai:dspace.utpl.edu.ec:123456789/19296Institucionalhttps://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 | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3 Stashans, A. Aluminium doping |
| status_str | publishedVersion |
| title | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3 |
| title_full | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3 |
| title_fullStr | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3 |
| title_full_unstemmed | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3 |
| title_short | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3 |
| title_sort | Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3 |
| topic | Aluminium doping |
| url | http://dspace.utpl.edu.ec/handle/123456789/19296 |