The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂

Autores
Weissmann, Mariana; Errico, Leonardo Antonio
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present an ab initio study of pure and doped TiO₂ in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order. The calculations were performed for varying impurity and vacancy concentrations in both TiO₂ structures. For Co impurities the local magnetic moment remained almost independent of the concentration and distribution while for Cu this is not the case, there is magnetism for low concentrations that disappears for the higher ones. Impurity–impurity interactions in both structures favor linear ordering of them. Magnetism in undoped samples appears for certain vacancy concentrations and structural strain.
Facultad de Ciencias Exactas
Instituto de Física La Plata
Materia
Ciencias Exactas
Física
Diluted magnetic semiconductors
Titanium dioxide
Ab initio calculations
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:10915/132101
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/132101
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂Weissmann, MarianaErrico, Leonardo AntonioCiencias ExactasFísicaDiluted magnetic semiconductorsTitanium dioxideAb initio calculationsWe present an <i>ab initio</i> study of pure and doped TiO₂ in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order. The calculations were performed for varying impurity and vacancy concentrations in both TiO₂ structures. For Co impurities the local magnetic moment remained almost independent of the concentration and distribution while for Cu this is not the case, there is magnetism for low concentrations that disappears for the higher ones. Impurity–impurity interactions in both structures favor linear ordering of them. Magnetism in undoped samples appears for certain vacancy concentrations and structural strain.Facultad de Ciencias ExactasInstituto de Física La Plata2007-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf179-183http://sedici.unlp.edu.ar/handle/10915/132101enginfo:eu-repo/semantics/altIdentifier/issn/0921-4526info:eu-repo/semantics/altIdentifier/arxiv/cond-mat/0702530info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2007.04.015info: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:UNLP2025-10-22T17:12:12Zoai:sedici.unlp.edu.ar:10915/132101Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:12:12.672SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂
title The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂
spellingShingle The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂
Weissmann, Mariana
Ciencias Exactas
Física
Diluted magnetic semiconductors
Titanium dioxide
Ab initio calculations
title_short The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂
title_full The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂
title_fullStr The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂
title_full_unstemmed The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂
title_sort The role of vacancies, impurities and crystal structure in the magnetic properties of TiO₂
dc.creator.none.fl_str_mv Weissmann, Mariana
Errico, Leonardo Antonio
author Weissmann, Mariana
author_facet Weissmann, Mariana
Errico, Leonardo Antonio
author_role author
author2 Errico, Leonardo Antonio
author2_role author
dc.subject.none.fl_str_mv Ciencias Exactas
Física
Diluted magnetic semiconductors
Titanium dioxide
Ab initio calculations
topic Ciencias Exactas
Física
Diluted magnetic semiconductors
Titanium dioxide
Ab initio calculations
dc.description.none.fl_txt_mv We present an <i>ab initio</i> study of pure and doped TiO₂ in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order. The calculations were performed for varying impurity and vacancy concentrations in both TiO₂ structures. For Co impurities the local magnetic moment remained almost independent of the concentration and distribution while for Cu this is not the case, there is magnetism for low concentrations that disappears for the higher ones. Impurity–impurity interactions in both structures favor linear ordering of them. Magnetism in undoped samples appears for certain vacancy concentrations and structural strain.
Facultad de Ciencias Exactas
Instituto de Física La Plata
description We present an <i>ab initio</i> study of pure and doped TiO₂ in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order. The calculations were performed for varying impurity and vacancy concentrations in both TiO₂ structures. For Co impurities the local magnetic moment remained almost independent of the concentration and distribution while for Cu this is not the case, there is magnetism for low concentrations that disappears for the higher ones. Impurity–impurity interactions in both structures favor linear ordering of them. Magnetism in undoped samples appears for certain vacancy concentrations and structural strain.
publishDate 2007
dc.date.none.fl_str_mv 2007-09
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/10915/132101
url http://sedici.unlp.edu.ar/handle/10915/132101
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0921-4526
info:eu-repo/semantics/altIdentifier/arxiv/cond-mat/0702530
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2007.04.015
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
179-183
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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