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

Autores
Darriba, German Nicolas; 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.
Fil: Darriba, German Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Muñoz, Emiliano Luis. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina
Fil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Materia
EFG
ab initio
electronic structure
hyperfine interactions
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/33419
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/33419
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta SemiconductorDarriba, German NicolasMuñoz, Emiliano LuisErrico, Leonardo AntonioRentería, MarioEFGab initioelectronic structurehyperfine interactionshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A 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.Fil: Darriba, German Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Muñoz, Emiliano Luis. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; ArgentinaFil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaAmerican Chemical Society2014-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/33419Rentería, Mario; Muñoz, Emiliano Luis; Errico, Leonardo Antonio; Darriba, German Nicolas; Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor; American Chemical Society; Journal of Physical Chemistry C; 118; 34; 8-2014; 19929-199391932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp5048369info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp5048369info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:06:42Zoai:ri.conicet.gov.ar:11336/33419instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:06:42.954CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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, German Nicolas
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, German Nicolas
Muñoz, Emiliano Luis
Errico, Leonardo Antonio
Rentería, Mario
author Darriba, German Nicolas
author_facet Darriba, German Nicolas
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 EFG
ab initio
electronic structure
hyperfine interactions
topic EFG
ab initio
electronic structure
hyperfine interactions
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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.
Fil: Darriba, German Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Muñoz, Emiliano Luis. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina
Fil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
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
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://hdl.handle.net/11336/33419
Rentería, Mario; Muñoz, Emiliano Luis; Errico, Leonardo Antonio; Darriba, German Nicolas; Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor; American Chemical Society; Journal of Physical Chemistry C; 118; 34; 8-2014; 19929-19939
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/33419
identifier_str_mv Rentería, Mario; Muñoz, Emiliano Luis; Errico, Leonardo Antonio; Darriba, German Nicolas; Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor; American Chemical Society; Journal of Physical Chemistry C; 118; 34; 8-2014; 19929-19939
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp5048369
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp5048369
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1844613919312707584
score 13.070432

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