DFT study of chromium-doped SnO2 materials
Density functional theory (DFT) and generalised gradient approximation have been employed to study effects produced by chromium dopant in the tin dioxide. Hubbard-like term (DFT+U method) has been introduced to provide better description of magnetic moments, internal degrees of freedom and electroni...
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| Другие авторы: | , |
| Формат: | article |
| Опубликовано: |
2014
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| Online-ссылка: | http://dspace.utpl.edu.ec/handle/123456789/19179 |
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| author | Stashans, A. |
| author2 | Rivera Escobar, R. Puchaicela Huaca, L. |
| author2_role | author author |
| author_facet | Stashans, A. Rivera Escobar, R. Puchaicela Huaca, L. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Rivera Escobar, R. Puchaicela Huaca, L. |
| dc.date.none.fl_str_mv | 2014-04-01 2017-06-16T22:03:05Z 2017-06-16T22:03:05Z 31/01/2014 |
| dc.identifier.none.fl_str_mv | 10.1007/s10853-013-7999-9 222461 10.1007/s10853-013-7999-9 http://dspace.utpl.edu.ec/handle/123456789/19179 |
| dc.publisher.none.fl_str_mv | Journal of Materials Science |
| 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.title.none.fl_str_mv | DFT study of chromium-doped SnO2 materials |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Density functional theory (DFT) and generalised gradient approximation have been employed to study effects produced by chromium dopant in the tin dioxide. Hubbard-like term (DFT+U method) has been introduced to provide better description of magnetic moments, internal degrees of freedom and electronic band structure features. Results on microstructure, electronic properties and magnetic behaviour of the material are discussed for different dopant concentrations. A peak within the band-gap region has been found. It grows up in intensity for higher impurity concentrations. Hybridization between the Cr 3 d and O 2 p states within the upper valence band, detected in our study, might have an influence on magnetic behaviour of the Cr-doped SnO2 materials. © 2014 Springer Science+Business Media New York |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_8934dd65a450b21b3547e83ca12ca7bc |
| identifier_str_mv | 10.1007/s10853-013-7999-9 222461 |
| 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:123456789/19179 |
| publishDate | 2014 |
| publisher.none.fl_str_mv | Journal of Materials Science |
| 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 | DFT study of chromium-doped SnO2 materialsStashans, A.Rivera Escobar, R.Puchaicela Huaca, L.Density functional theory (DFT) and generalised gradient approximation have been employed to study effects produced by chromium dopant in the tin dioxide. Hubbard-like term (DFT+U method) has been introduced to provide better description of magnetic moments, internal degrees of freedom and electronic band structure features. Results on microstructure, electronic properties and magnetic behaviour of the material are discussed for different dopant concentrations. A peak within the band-gap region has been found. It grows up in intensity for higher impurity concentrations. Hybridization between the Cr 3 d and O 2 p states within the upper valence band, detected in our study, might have an influence on magnetic behaviour of the Cr-doped SnO2 materials. © 2014 Springer Science+Business Media New YorkJournal of Materials Science2017-06-16T22:03:05Z2017-06-16T22:03:05Z2014-04-0131/01/2014info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1007/s10853-013-7999-922246110.1007/s10853-013-7999-9http://dspace.utpl.edu.ec/handle/123456789/19179info:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:05Zoai:dspace.utpl.edu.ec:123456789/19179Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:05Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | DFT study of chromium-doped SnO2 materials Stashans, A. |
| status_str | publishedVersion |
| title | DFT study of chromium-doped SnO2 materials |
| title_full | DFT study of chromium-doped SnO2 materials |
| title_fullStr | DFT study of chromium-doped SnO2 materials |
| title_full_unstemmed | DFT study of chromium-doped SnO2 materials |
| title_short | DFT study of chromium-doped SnO2 materials |
| title_sort | DFT study of chromium-doped SnO2 materials |
| url | http://dspace.utpl.edu.ec/handle/123456789/19179 |