A quantum-chemical approach to Ni and Fe codoping in SnO2
© 2016 World Scientific Publishing Company Density functional theory and generalized gradient approximation using a Hubbard-like term was employed to study tin dioxide material containing an oxygen vacancy as an intrinsic defect and being codoped simultaneously with Fe and Ni atoms. Results on atomi...
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| Формат: | article |
| Опубліковано: |
2016
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| Онлайн доступ: | http://dspace.utpl.edu.ec/handle/123456789/18856 |
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Додати тег | _version_ | 1862805028255825920 |
|---|---|
| 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 | 2016-03-01 2017-06-16T22:02:29Z 2017-06-16T22:02:29Z |
| dc.identifier.none.fl_str_mv | 10.1142/S0219633616500164 2196336 10.1142/S0219633616500164 http://dspace.utpl.edu.ec/handle/123456789/18856 |
| dc.publisher.none.fl_str_mv | Journal of Theoretical and Computational 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 | Corre |
| dc.title.none.fl_str_mv | A quantum-chemical approach to Ni and Fe codoping in SnO2 |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | © 2016 World Scientific Publishing Company Density functional theory and generalized gradient approximation using a Hubbard-like term was employed to study tin dioxide material containing an oxygen vacancy as an intrinsic defect and being codoped simultaneously with Fe and Ni atoms. Results on atomic displacements, electronic and magnetic features are obtained and discussed for different configurations taking into consideration relative impurity�impurity as well as impurity�vacancy positions. It appears that Fe atom addition to the system enlarges considerably a local magnetic moment due to the strong magnetic coupling between the Fe (Formula presented.) and O 2p states for the (Formula presented.) spin subsystem. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_0c33ba7290beac99140eb845cc82abd5 |
| identifier_str_mv | 10.1142/S0219633616500164 2196336 |
| 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:123456789/18856 |
| publishDate | 2016 |
| publisher.none.fl_str_mv | Journal of Theoretical and Computational 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 approach to Ni and Fe codoping in SnO2Stashans, A.Corre© 2016 World Scientific Publishing Company Density functional theory and generalized gradient approximation using a Hubbard-like term was employed to study tin dioxide material containing an oxygen vacancy as an intrinsic defect and being codoped simultaneously with Fe and Ni atoms. Results on atomic displacements, electronic and magnetic features are obtained and discussed for different configurations taking into consideration relative impurity�impurity as well as impurity�vacancy positions. It appears that Fe atom addition to the system enlarges considerably a local magnetic moment due to the strong magnetic coupling between the Fe (Formula presented.) and O 2p states for the (Formula presented.) spin subsystem.Journal of Theoretical and Computational Chemistry2017-06-16T22:02:29Z2017-06-16T22:02:29Z2016-03-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1142/S0219633616500164219633610.1142/S0219633616500164http://dspace.utpl.edu.ec/handle/123456789/18856info:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:29Zoai:dspace.utpl.edu.ec:123456789/18856Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:29Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | A quantum-chemical approach to Ni and Fe codoping in SnO2 Stashans, A. Corre |
| status_str | publishedVersion |
| title | A quantum-chemical approach to Ni and Fe codoping in SnO2 |
| title_full | A quantum-chemical approach to Ni and Fe codoping in SnO2 |
| title_fullStr | A quantum-chemical approach to Ni and Fe codoping in SnO2 |
| title_full_unstemmed | A quantum-chemical approach to Ni and Fe codoping in SnO2 |
| title_short | A quantum-chemical approach to Ni and Fe codoping in SnO2 |
| title_sort | A quantum-chemical approach to Ni and Fe codoping in SnO2 |
| topic | Corre |
| url | http://dspace.utpl.edu.ec/handle/123456789/18856 |