The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments

Autores
Errico, Leonardo Antonio; Fabricius, Gabriel; Rentería, Mario
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We report an ab-initio comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO₂, SnO₂, and In₂O₃. Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence on these charge states of the electronic properties and the structural relaxations. Our results are compared with available data coming from PAC experiments and previous calculations, allowing us to obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results that simple models can not describe the measured EFGs at impurities in oxides even approximately.
Facultad de Ciencias Exactas
Materia
Ciencias Exactas
Física
Defects and impurities in crystals; microstructure
Other inorganic compounds
Other nonmetals
Mössbauer effect; other γ-ray spectroscopy
X-ray, Mössbauer, and other γ-ray spectroscopic analysis methods
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:10915/132230

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oai_identifier_str oai:sedici.unlp.edu.ar:10915/132230
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repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experimentsErrico, Leonardo AntonioFabricius, GabrielRentería, MarioCiencias ExactasFísicaDefects and impurities in crystals; microstructureOther inorganic compoundsOther nonmetalsMössbauer effect; other γ-ray spectroscopyX-ray, Mössbauer, and other γ-ray spectroscopic analysis methodsWe report an <i>ab-initio</i> comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO₂, SnO₂, and In₂O₃. Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence on these charge states of the electronic properties and the structural relaxations. Our results are compared with available data coming from PAC experiments and previous calculations, allowing us to obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results that simple models can not describe the measured EFGs at impurities in oxides even approximately.Facultad de Ciencias Exactas2004-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf2394-2398http://sedici.unlp.edu.ar/handle/10915/132230enginfo:eu-repo/semantics/altIdentifier/issn/0370-1972info:eu-repo/semantics/altIdentifier/issn/1521-3951info:eu-repo/semantics/altIdentifier/arxiv/0804.3644info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200304897info: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:UNLP2025-09-29T11:31:17Zoai:sedici.unlp.edu.ar:10915/132230Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:31:17.892SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
spellingShingle The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
Errico, Leonardo Antonio
Ciencias Exactas
Física
Defects and impurities in crystals; microstructure
Other inorganic compounds
Other nonmetals
Mössbauer effect; other γ-ray spectroscopy
X-ray, Mössbauer, and other γ-ray spectroscopic analysis methods
title_short The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_full The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_fullStr The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_full_unstemmed The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_sort The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
dc.creator.none.fl_str_mv Errico, Leonardo Antonio
Fabricius, Gabriel
Rentería, Mario
author Errico, Leonardo Antonio
author_facet Errico, Leonardo Antonio
Fabricius, Gabriel
Rentería, Mario
author_role author
author2 Fabricius, Gabriel
Rentería, Mario
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Física
Defects and impurities in crystals; microstructure
Other inorganic compounds
Other nonmetals
Mössbauer effect; other γ-ray spectroscopy
X-ray, Mössbauer, and other γ-ray spectroscopic analysis methods
topic Ciencias Exactas
Física
Defects and impurities in crystals; microstructure
Other inorganic compounds
Other nonmetals
Mössbauer effect; other γ-ray spectroscopy
X-ray, Mössbauer, and other γ-ray spectroscopic analysis methods
dc.description.none.fl_txt_mv We report an <i>ab-initio</i> comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO₂, SnO₂, and In₂O₃. Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence on these charge states of the electronic properties and the structural relaxations. Our results are compared with available data coming from PAC experiments and previous calculations, allowing us to obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results that simple models can not describe the measured EFGs at impurities in oxides even approximately.
Facultad de Ciencias Exactas
description We report an <i>ab-initio</i> comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO₂, SnO₂, and In₂O₃. Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence on these charge states of the electronic properties and the structural relaxations. Our results are compared with available data coming from PAC experiments and previous calculations, allowing us to obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results that simple models can not describe the measured EFGs at impurities in oxides even approximately.
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/10915/132230
url http://sedici.unlp.edu.ar/handle/10915/132230
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/0804.3644
info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200304897
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
2394-2398
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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