<i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂

Autores
Errico, Leonardo Antonio; Weissmann, Mariana; Rentería, Mario
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO₂ were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems (with the exception of Ni-doped TiO₂) are ferromagnetic. We also found that polarization mainly occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.
Facultad de Ciencias Exactas
Materia
Ciencias Exactas
Física
Density functional theory, local density approximation, gradient and other corrections
Other inorganic compounds
Magnetic impurity interactions
Magnetic semiconductors
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/132075
Acceder
id SEDICI_4dfcfa097aac8e38198ac060dce548af
oai_identifier_str oai:sedici.unlp.edu.ar:10915/132075
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂Errico, Leonardo AntonioWeissmann, MarianaRentería, MarioCiencias ExactasFísicaDensity functional theory, local density approximation, gradient and other correctionsOther inorganic compoundsMagnetic impurity interactionsMagnetic semiconductorsUsing the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO₂ were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems (with the exception of Ni-doped TiO₂) are ferromagnetic. We also found that polarization mainly occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.Facultad de Ciencias Exactas2004-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf2399-2403http://sedici.unlp.edu.ar/handle/10915/132075enginfo:eu-repo/semantics/altIdentifier/issn/0370-1972info:eu-repo/semantics/altIdentifier/issn/1521-3951info:eu-repo/semantics/altIdentifier/arxiv/0804.3646info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200304869info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:31:18Zoai:sedici.unlp.edu.ar:10915/132075Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:31:18.606SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂
title <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂
spellingShingle <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂
Errico, Leonardo Antonio
Ciencias Exactas
Física
Density functional theory, local density approximation, gradient and other corrections
Other inorganic compounds
Magnetic impurity interactions
Magnetic semiconductors
title_short <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂
title_full <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂
title_fullStr <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂
title_full_unstemmed <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂
title_sort <i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂
dc.creator.none.fl_str_mv Errico, Leonardo Antonio
Weissmann, Mariana
Rentería, Mario
author Errico, Leonardo Antonio
author_facet Errico, Leonardo Antonio
Weissmann, Mariana
Rentería, Mario
author_role author
author2 Weissmann, Mariana
Rentería, Mario
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Física
Density functional theory, local density approximation, gradient and other corrections
Other inorganic compounds
Magnetic impurity interactions
Magnetic semiconductors
topic Ciencias Exactas
Física
Density functional theory, local density approximation, gradient and other corrections
Other inorganic compounds
Magnetic impurity interactions
Magnetic semiconductors
dc.description.none.fl_txt_mv Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO₂ were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems (with the exception of Ni-doped TiO₂) are ferromagnetic. We also found that polarization mainly occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.
Facultad de Ciencias Exactas
description Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO₂ were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems (with the exception of Ni-doped TiO₂) are ferromagnetic. We also found that polarization mainly occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.
publishDate 2004
dc.date.none.fl_str_mv 2004-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/132075
url http://sedici.unlp.edu.ar/handle/10915/132075
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0370-1972
info:eu-repo/semantics/altIdentifier/issn/1521-3951
info:eu-repo/semantics/altIdentifier/arxiv/0804.3646
info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200304869
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
2399-2403
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.070432

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