Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor

Autores
Darriba, Germán Nicolás; Muñoz, Emiliano Luis; Errico, Leonardo Antonio; Rentería, Mario
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is presented, using the Full-Potential Augmented Plane Wave plus local orbitals (FP-APW+lo) method. In the Ta-doped systems, we performed calculations for two different charge states. The predicted electric-field-gradient (EFG) tensor, the key magnitude in this study, for both charge states of the impurity result to be almost equal and in good agreement with Time-Differential Perturbed γ–γ Angular Correlation (TDPAC) results in 181Ta-doped SnO2 thin films. This study enables at present to discuss the origin of the EFG and the role played by the structural anisotropic contractions introduced by the Ta atom and the impurity charge state on the hyperfine properties. To determine the correct charge state of the impurity, we performed energetic studies, predicting the metallic behavior of degenerate semiconductors, in agreement with resistivity experimental results obtained in samples with the same Ta dilution.
Instituto de Física La Plata
Materia
Física
EFG
Ab initio
Electronic structure
Hyperfine interactions
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:10915/102455

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oai_identifier_str oai:sedici.unlp.edu.ar:10915/102455
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repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta SemiconductorDarriba, Germán NicolásMuñoz, Emiliano LuisErrico, Leonardo AntonioRentería, MarioFísicaEFGAb initioElectronic structureHyperfine interactionsA detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is presented, using the Full-Potential Augmented Plane Wave plus local orbitals (FP-APW+lo) method. In the Ta-doped systems, we performed calculations for two different charge states. The predicted electric-field-gradient (EFG) tensor, the key magnitude in this study, for both charge states of the impurity result to be almost equal and in good agreement with Time-Differential Perturbed γ–γ Angular Correlation (TDPAC) results in 181Ta-doped SnO2 thin films. This study enables at present to discuss the origin of the EFG and the role played by the structural anisotropic contractions introduced by the Ta atom and the impurity charge state on the hyperfine properties. To determine the correct charge state of the impurity, we performed energetic studies, predicting the metallic behavior of degenerate semiconductors, in agreement with resistivity experimental results obtained in samples with the same Ta dilution.Instituto de Física La Plata2014-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf19929-19939http://sedici.unlp.edu.ar/handle/10915/102455enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/33419info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp5048369info:eu-repo/semantics/altIdentifier/issn/1932-7447info:eu-repo/semantics/altIdentifier/doi/10.1021/jp5048369info:eu-repo/semantics/altIdentifier/hdl/11336/33419info: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:UNLP2025-09-03T10:52:16Zoai:sedici.unlp.edu.ar:10915/102455Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 10:52:17.196SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
spellingShingle Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
Darriba, Germán Nicolás
Física
EFG
Ab initio
Electronic structure
Hyperfine interactions
title_short Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_full Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_fullStr Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_full_unstemmed Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_sort Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
dc.creator.none.fl_str_mv Darriba, Germán Nicolás
Muñoz, Emiliano Luis
Errico, Leonardo Antonio
Rentería, Mario
author Darriba, Germán Nicolás
author_facet Darriba, Germán Nicolás
Muñoz, Emiliano Luis
Errico, Leonardo Antonio
Rentería, Mario
author_role author
author2 Muñoz, Emiliano Luis
Errico, Leonardo Antonio
Rentería, Mario
author2_role author
author
author
dc.subject.none.fl_str_mv Física
EFG
Ab initio
Electronic structure
Hyperfine interactions
topic Física
EFG
Ab initio
Electronic structure
Hyperfine interactions
dc.description.none.fl_txt_mv A detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is presented, using the Full-Potential Augmented Plane Wave plus local orbitals (FP-APW+lo) method. In the Ta-doped systems, we performed calculations for two different charge states. The predicted electric-field-gradient (EFG) tensor, the key magnitude in this study, for both charge states of the impurity result to be almost equal and in good agreement with Time-Differential Perturbed γ–γ Angular Correlation (TDPAC) results in 181Ta-doped SnO2 thin films. This study enables at present to discuss the origin of the EFG and the role played by the structural anisotropic contractions introduced by the Ta atom and the impurity charge state on the hyperfine properties. To determine the correct charge state of the impurity, we performed energetic studies, predicting the metallic behavior of degenerate semiconductors, in agreement with resistivity experimental results obtained in samples with the same Ta dilution.
Instituto de Física La Plata
description A detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is presented, using the Full-Potential Augmented Plane Wave plus local orbitals (FP-APW+lo) method. In the Ta-doped systems, we performed calculations for two different charge states. The predicted electric-field-gradient (EFG) tensor, the key magnitude in this study, for both charge states of the impurity result to be almost equal and in good agreement with Time-Differential Perturbed γ–γ Angular Correlation (TDPAC) results in 181Ta-doped SnO2 thin films. This study enables at present to discuss the origin of the EFG and the role played by the structural anisotropic contractions introduced by the Ta atom and the impurity charge state on the hyperfine properties. To determine the correct charge state of the impurity, we performed energetic studies, predicting the metallic behavior of degenerate semiconductors, in agreement with resistivity experimental results obtained in samples with the same Ta dilution.
publishDate 2014
dc.date.none.fl_str_mv 2014-08
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/10915/102455
url http://sedici.unlp.edu.ar/handle/10915/102455
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/33419
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp5048369
info:eu-repo/semantics/altIdentifier/issn/1932-7447
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp5048369
info:eu-repo/semantics/altIdentifier/hdl/11336/33419
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
19929-19939
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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