Fe-doped SnO2: A Quantum-chemical Approach
We report first-principles results obtained on Fe impurity incorporation into the SnO2 material. Different impurity concentrations have been taken into consideration when computing structural, electronic and magnetic properties of the material. DFT + U methodology within the GGA approach applied to...
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2015
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| Liŋkkat: | http://dspace.utpl.edu.ec/handle/123456789/19005 |
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Lasit fáddágilkoriid | _version_ | 1858364504376606720 |
|---|---|
| author | Stashans, A. |
| author2 | Puchaicela Huaca, L. |
| author2_role | author |
| author_facet | Stashans, A. Puchaicela Huaca, L. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Puchaicela Huaca, L. |
| dc.date.none.fl_str_mv | 2015-05-10 2017-06-16T22:02:46Z 2017-06-16T22:02:46Z |
| dc.identifier.none.fl_str_mv | 20776772 http://dspace.utpl.edu.ec/handle/123456789/19005 |
| dc.publisher.none.fl_str_mv | Journal of Nano- and Electronic Physics |
| 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 | DFT+U Impurity doping Magnetism Microstructure SnO2 |
| dc.title.none.fl_str_mv | Fe-doped SnO2: A Quantum-chemical Approach |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | We report first-principles results obtained on Fe impurity incorporation into the SnO2 material. Different impurity concentrations have been taken into consideration when computing structural, electronic and magnetic properties of the material. DFT + U methodology within the GGA approach applied to a 96-atom supercell allowed us to establish the equilibrium geometry of the system, which consists of six defectnearest oxygens shifting towards the Fe impurity. Antiparallel magnetic alignment between the electrons of the Fe 3d and impurity-neighbouring O 2p atomic orbitals forming the FeO6 complex has been found. © 2015 Sumy State University. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_a93037e41871ce4b062bd7bedb373b32 |
| identifier_str_mv | 20776772 |
| 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:123456789/19005 |
| publishDate | 2015 |
| publisher.none.fl_str_mv | Journal of Nano- and Electronic Physics |
| 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 | Fe-doped SnO2: A Quantum-chemical ApproachStashans, A.Puchaicela Huaca, L.DFT+UImpurity dopingMagnetismMicrostructureSnO2We report first-principles results obtained on Fe impurity incorporation into the SnO2 material. Different impurity concentrations have been taken into consideration when computing structural, electronic and magnetic properties of the material. DFT + U methodology within the GGA approach applied to a 96-atom supercell allowed us to establish the equilibrium geometry of the system, which consists of six defectnearest oxygens shifting towards the Fe impurity. Antiparallel magnetic alignment between the electrons of the Fe 3d and impurity-neighbouring O 2p atomic orbitals forming the FeO6 complex has been found. © 2015 Sumy State University.Journal of Nano- and Electronic Physics2017-06-16T22:02:46Z2017-06-16T22:02:46Z2015-05-10info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article20776772http://dspace.utpl.edu.ec/handle/123456789/19005info:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:46Zoai:dspace.utpl.edu.ec:123456789/19005Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:46Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Fe-doped SnO2: A Quantum-chemical Approach Stashans, A. DFT+U Impurity doping Magnetism Microstructure SnO2 |
| status_str | publishedVersion |
| title | Fe-doped SnO2: A Quantum-chemical Approach |
| title_full | Fe-doped SnO2: A Quantum-chemical Approach |
| title_fullStr | Fe-doped SnO2: A Quantum-chemical Approach |
| title_full_unstemmed | Fe-doped SnO2: A Quantum-chemical Approach |
| title_short | Fe-doped SnO2: A Quantum-chemical Approach |
| title_sort | Fe-doped SnO2: A Quantum-chemical Approach |
| topic | DFT+U Impurity doping Magnetism Microstructure SnO2 |
| url | http://dspace.utpl.edu.ec/handle/123456789/19005 |