Site localization of Cd impurities in sapphire

Autores
Darriba, German Nicolas; Rentería, Mario; Petrilli, H.M.; Assali, L.V.C.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
By combining first-principles electronic structure calculations and existing time-differential γ-γ perturbed-angular-correlation experiments we studied the site localization, the local environment, and the electronic structure of Cd impurities in sapphire (α-Al 2O 3) single crystals in different charged states. The ab initio calculations were performed with the full-potential augmented plane wave plus local orbitals method and the projector augmented wave method. Comparing the calculated electric-field-gradient tensor at the Cd nuclei in the α-Al 2O 3 host lattice and the corresponding available experimental values, we have seen that it is equally possible for Cd to replace an Al atom (in a negative charge state) or to be placed in an interstitial site (in a neutral charge state). To finally address the issue of the Cd impurity localization, we performed formation energy calculations. These results have shown that Cd placed in the substitutional Al site, in the negatively charged state, is the most probable configuration. © 2012 American Physical Society.
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
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
Fil: Petrilli, H.M.. Instituto de Física, Universidade Do Sao Paulo; Brasil
Fil: Assali, L.V.C.. Instituto de Física, Universidade Do Sao Paulo; Brasil
Materia
Cd impurities
Ab initio
DFT
FP-APW+lo
CP-PAW
EFG
Formation energies
Aluminum oxide
Sapphire
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:11336/75080
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/75080
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Site localization of Cd impurities in sapphireDarriba, German NicolasRentería, MarioPetrilli, H.M.Assali, L.V.C.Cd impuritiesAb initioDFTFP-APW+loCP-PAWEFGFormation energiesAluminum oxideSapphirehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1By combining first-principles electronic structure calculations and existing time-differential γ-γ perturbed-angular-correlation experiments we studied the site localization, the local environment, and the electronic structure of Cd impurities in sapphire (α-Al 2O 3) single crystals in different charged states. The ab initio calculations were performed with the full-potential augmented plane wave plus local orbitals method and the projector augmented wave method. Comparing the calculated electric-field-gradient tensor at the Cd nuclei in the α-Al 2O 3 host lattice and the corresponding available experimental values, we have seen that it is equally possible for Cd to replace an Al atom (in a negative charge state) or to be placed in an interstitial site (in a neutral charge state). To finally address the issue of the Cd impurity localization, we performed formation energy calculations. These results have shown that Cd placed in the substitutional Al site, in the negatively charged state, is the most probable configuration. © 2012 American Physical Society.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; 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; ArgentinaFil: Petrilli, H.M.. Instituto de Física, Universidade Do Sao Paulo; BrasilFil: Assali, L.V.C.. Instituto de Física, Universidade Do Sao Paulo; BrasilAmerican Physical Society2012-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/75080Darriba, German Nicolas; Rentería, Mario; Petrilli, H.M.; Assali, L.V.C.; Site localization of Cd impurities in sapphire; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 86; 7; 8-2012; 752031-75203121098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.86.075203info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.075203info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:53:38Zoai:ri.conicet.gov.ar:11336/75080instacron: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:34982025-09-03 09:53:38.448CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Site localization of Cd impurities in sapphire
title Site localization of Cd impurities in sapphire
spellingShingle Site localization of Cd impurities in sapphire
Darriba, German Nicolas
Cd impurities
Ab initio
DFT
FP-APW+lo
CP-PAW
EFG
Formation energies
Aluminum oxide
Sapphire
title_short Site localization of Cd impurities in sapphire
title_full Site localization of Cd impurities in sapphire
title_fullStr Site localization of Cd impurities in sapphire
title_full_unstemmed Site localization of Cd impurities in sapphire
title_sort Site localization of Cd impurities in sapphire
dc.creator.none.fl_str_mv Darriba, German Nicolas
Rentería, Mario
Petrilli, H.M.
Assali, L.V.C.
author Darriba, German Nicolas
author_facet Darriba, German Nicolas
Rentería, Mario
Petrilli, H.M.
Assali, L.V.C.
author_role author
author2 Rentería, Mario
Petrilli, H.M.
Assali, L.V.C.
author2_role author
author
author
dc.subject.none.fl_str_mv Cd impurities
Ab initio
DFT
FP-APW+lo
CP-PAW
EFG
Formation energies
Aluminum oxide
Sapphire
topic Cd impurities
Ab initio
DFT
FP-APW+lo
CP-PAW
EFG
Formation energies
Aluminum oxide
Sapphire
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv By combining first-principles electronic structure calculations and existing time-differential γ-γ perturbed-angular-correlation experiments we studied the site localization, the local environment, and the electronic structure of Cd impurities in sapphire (α-Al 2O 3) single crystals in different charged states. The ab initio calculations were performed with the full-potential augmented plane wave plus local orbitals method and the projector augmented wave method. Comparing the calculated electric-field-gradient tensor at the Cd nuclei in the α-Al 2O 3 host lattice and the corresponding available experimental values, we have seen that it is equally possible for Cd to replace an Al atom (in a negative charge state) or to be placed in an interstitial site (in a neutral charge state). To finally address the issue of the Cd impurity localization, we performed formation energy calculations. These results have shown that Cd placed in the substitutional Al site, in the negatively charged state, is the most probable configuration. © 2012 American Physical Society.
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
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
Fil: Petrilli, H.M.. Instituto de Física, Universidade Do Sao Paulo; Brasil
Fil: Assali, L.V.C.. Instituto de Física, Universidade Do Sao Paulo; Brasil
description By combining first-principles electronic structure calculations and existing time-differential γ-γ perturbed-angular-correlation experiments we studied the site localization, the local environment, and the electronic structure of Cd impurities in sapphire (α-Al 2O 3) single crystals in different charged states. The ab initio calculations were performed with the full-potential augmented plane wave plus local orbitals method and the projector augmented wave method. Comparing the calculated electric-field-gradient tensor at the Cd nuclei in the α-Al 2O 3 host lattice and the corresponding available experimental values, we have seen that it is equally possible for Cd to replace an Al atom (in a negative charge state) or to be placed in an interstitial site (in a neutral charge state). To finally address the issue of the Cd impurity localization, we performed formation energy calculations. These results have shown that Cd placed in the substitutional Al site, in the negatively charged state, is the most probable configuration. © 2012 American Physical Society.
publishDate 2012
dc.date.none.fl_str_mv 2012-08
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/11336/75080
Darriba, German Nicolas; Rentería, Mario; Petrilli, H.M.; Assali, L.V.C.; Site localization of Cd impurities in sapphire; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 86; 7; 8-2012; 752031-7520312
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/75080
identifier_str_mv Darriba, German Nicolas; Rentería, Mario; Petrilli, H.M.; Assali, L.V.C.; Site localization of Cd impurities in sapphire; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 86; 7; 8-2012; 752031-7520312
1098-0121
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.86.075203
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.075203
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
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical 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
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score 13.13397

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