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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/132230
Ver los metadatos del registro completo
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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 |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
repository.mail.fl_str_mv |
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