DFT study of iron impurity in ZrSiO4
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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| Formatua: | article |
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2013
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| Sarrera elektronikoa: | http://dspace.utpl.edu.ec/handle/123456789/19178 |
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Etiketa erantsi
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Etiketa erantsi | _version_ | 1858364505528991744 |
|---|---|
| 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 | 2013-10-14 2017-06-16T22:03:05Z 2017-06-16T22:03:05Z 31/01/2013 |
| dc.identifier.none.fl_str_mv | 10.1016/j.jmmm.2013.06.002 3048853 10.1016/j.jmmm.2013.06.002 http://dspace.utpl.edu.ec/handle/123456789/19178 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Journal of Magnetism and Magnetic Materials |
| 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 | Crystal structure |
| dc.title.none.fl_str_mv | DFT study of iron impurity in ZrSiO4 |
| 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_91dee7486befc254508be5145cde1750 |
| identifier_str_mv | 10.1016/j.jmmm.2013.06.002 3048853 |
| 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:123456789/19178 |
| publishDate | 2013 |
| publisher.none.fl_str_mv | Journal of Magnetism and Magnetic Materials |
| 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 iron impurity in ZrSiO4Stashans, A.Crystal structureDensity 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.Journal of Magnetism and Magnetic Materials2017-06-16T22:03:05Z2017-06-16T22:03:05Z2013-10-1431/01/2013info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1016/j.jmmm.2013.06.002304885310.1016/j.jmmm.2013.06.002http://dspace.utpl.edu.ec/handle/123456789/19178Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:05Zoai:dspace.utpl.edu.ec:123456789/19178Institucionalhttps://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 iron impurity in ZrSiO4 Stashans, A. Crystal structure |
| status_str | publishedVersion |
| title | DFT study of iron impurity in ZrSiO4 |
| title_full | DFT study of iron impurity in ZrSiO4 |
| title_fullStr | DFT study of iron impurity in ZrSiO4 |
| title_full_unstemmed | DFT study of iron impurity in ZrSiO4 |
| title_short | DFT study of iron impurity in ZrSiO4 |
| title_sort | DFT study of iron impurity in ZrSiO4 |
| topic | Crystal structure |
| url | http://dspace.utpl.edu.ec/handle/123456789/19178 |