Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support

Autores
Errico, Leonardo Antonio; Fabricius, Gabriel; Rentería, Mario; Presa, P. de la; Forker, M.
Año de publicación
2002
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present an ab initio study of the relaxationsintroduced in TiO₂ when a Cd impurity substitutes a Ti atom and an experimental testof this calculation by a perturbed-angular-correlation (PAC) measurement ofthe orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab initio calculation predicts strong anisotropicrelaxations of the nearest oxygen neighbors of the impurity and a change ofthe orientation of the largest EFG tensor component, V₃₃, from the [001] to the [110] direction upon substitution of a Ti atom by a Cd impurity.The last prediction is confirmed by the PAC experiment that shows that V₃₃ at the Cd site is parallel to either the [110] or the [110] crystal axis.
Facultad de Ciencias Exactas
Materia
Física
Tensor
Physics
Mössbauer effect
Orientation (vector space)
Atom
Condensed matter physics
Ab initio
Nuclear magnetic resonance
Crystal
Impurity
Anisotropy
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:10915/126478
Acceder
id SEDICI_2f9594e117eb602b3e7a0572ad18c5e7
oai_identifier_str oai:sedici.unlp.edu.ar:10915/126478
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental supportErrico, Leonardo AntonioFabricius, GabrielRentería, MarioPresa, P. de laForker, M.FísicaTensorPhysicsMössbauer effectOrientation (vector space)AtomCondensed matter physicsAb initioNuclear magnetic resonanceCrystalImpurityAnisotropyWe present an ab initio study of the relaxationsintroduced in TiO₂ when a Cd impurity substitutes a Ti atom and an experimental testof this calculation by a perturbed-angular-correlation (PAC) measurement ofthe orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab initio calculation predicts strong anisotropicrelaxations of the nearest oxygen neighbors of the impurity and a change ofthe orientation of the largest EFG tensor component, V₃₃, from the [001] to the [110] direction upon substitution of a Ti atom by a Cd impurity.The last prediction is confirmed by the PAC experiment that shows that V₃₃ at the Cd site is parallel to either the [110] or the [110] crystal axis.Facultad de Ciencias Exactas2002-07-15info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/126478enginfo:eu-repo/semantics/altIdentifier/issn/0031-9007info:eu-repo/semantics/altIdentifier/issn/1079-7114info:eu-repo/semantics/altIdentifier/arxiv/cond-mat/0204335info:eu-repo/semantics/altIdentifier/pmid/12144450info:eu-repo/semantics/altIdentifier/doi/10.1103/physrevlett.89.055503info: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:UNLP2025-09-29T11:30:22Zoai:sedici.unlp.edu.ar:10915/126478Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:30:23.071SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
spellingShingle Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
Errico, Leonardo Antonio
Física
Tensor
Physics
Mössbauer effect
Orientation (vector space)
Atom
Condensed matter physics
Ab initio
Nuclear magnetic resonance
Crystal
Impurity
Anisotropy
title_short Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_full Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_fullStr Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_full_unstemmed Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_sort Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
dc.creator.none.fl_str_mv Errico, Leonardo Antonio
Fabricius, Gabriel
Rentería, Mario
Presa, P. de la
Forker, M.
author Errico, Leonardo Antonio
author_facet Errico, Leonardo Antonio
Fabricius, Gabriel
Rentería, Mario
Presa, P. de la
Forker, M.
author_role author
author2 Fabricius, Gabriel
Rentería, Mario
Presa, P. de la
Forker, M.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Física
Tensor
Physics
Mössbauer effect
Orientation (vector space)
Atom
Condensed matter physics
Ab initio
Nuclear magnetic resonance
Crystal
Impurity
Anisotropy
topic Física
Tensor
Physics
Mössbauer effect
Orientation (vector space)
Atom
Condensed matter physics
Ab initio
Nuclear magnetic resonance
Crystal
Impurity
Anisotropy
dc.description.none.fl_txt_mv We present an ab initio study of the relaxationsintroduced in TiO₂ when a Cd impurity substitutes a Ti atom and an experimental testof this calculation by a perturbed-angular-correlation (PAC) measurement ofthe orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab initio calculation predicts strong anisotropicrelaxations of the nearest oxygen neighbors of the impurity and a change ofthe orientation of the largest EFG tensor component, V₃₃, from the [001] to the [110] direction upon substitution of a Ti atom by a Cd impurity.The last prediction is confirmed by the PAC experiment that shows that V₃₃ at the Cd site is parallel to either the [110] or the [110] crystal axis.
Facultad de Ciencias Exactas
description We present an ab initio study of the relaxationsintroduced in TiO₂ when a Cd impurity substitutes a Ti atom and an experimental testof this calculation by a perturbed-angular-correlation (PAC) measurement ofthe orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab initio calculation predicts strong anisotropicrelaxations of the nearest oxygen neighbors of the impurity and a change ofthe orientation of the largest EFG tensor component, V₃₃, from the [001] to the [110] direction upon substitution of a Ti atom by a Cd impurity.The last prediction is confirmed by the PAC experiment that shows that V₃₃ at the Cd site is parallel to either the [110] or the [110] crystal axis.
publishDate 2002
dc.date.none.fl_str_mv 2002-07-15
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/10915/126478
url http://sedici.unlp.edu.ar/handle/10915/126478
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0031-9007
info:eu-repo/semantics/altIdentifier/issn/1079-7114
info:eu-repo/semantics/altIdentifier/arxiv/cond-mat/0204335
info:eu-repo/semantics/altIdentifier/pmid/12144450
info:eu-repo/semantics/altIdentifier/doi/10.1103/physrevlett.89.055503
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
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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