Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor

Autores
Richard, Diego; Errico, Leonardo Antonio; Rentería, Mario
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a detailed first-principles study of structural, electronic, and hyperfine properties of pure and Cd-doped lanthanum sesquioxide (La2O3) with the hexagonal structure (A-phase). We calculated the equilibrium structure, the density of states (DOS), the energy band-gap and, finally, the electric-field-gradient (EFG) tensor at the different atomic sites (La, O, and Cd at substitutional La sites) using different approximations for the exchange and correlation potential. In the case of pure A-La2O3 our predictions are compared with available experimental data obtained in X-ray Diffraction experiments and Nuclear Quadrupole Resonance and Nuclear Magnetic Resonance spectroscopies. The excellent agreement between theory and experiments gave us a solid base for the study of Cd-doped A-La2O3. In the case of the doped system, a very good agreement between the predicted and the experimental EFG at the 111Cd sites (obtained in Time-Differential Perturbed γ-γ Angular Correlations experiments) was found. From the comparison of the EFGs obtained at different probe sites we can discuss and elucidate the role played by the electronic structure of the probe atoms, and the structural and electronic modifications induced by the Cd impurity in the La2O3 host, on the origin of the EFG.
Fil: Richard, Diego. 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: 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 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
Materia
Dft Calculations
Doped Semiconductor
Electric-Field-Gradient
Hyperfine Interactions
Lanthanum Oxide
Perturbed Angular Correlations
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:11336/49989
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/49989
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductorRichard, DiegoErrico, Leonardo AntonioRentería, MarioDft CalculationsDoped SemiconductorElectric-Field-GradientHyperfine InteractionsLanthanum OxidePerturbed Angular Correlationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present a detailed first-principles study of structural, electronic, and hyperfine properties of pure and Cd-doped lanthanum sesquioxide (La2O3) with the hexagonal structure (A-phase). We calculated the equilibrium structure, the density of states (DOS), the energy band-gap and, finally, the electric-field-gradient (EFG) tensor at the different atomic sites (La, O, and Cd at substitutional La sites) using different approximations for the exchange and correlation potential. In the case of pure A-La2O3 our predictions are compared with available experimental data obtained in X-ray Diffraction experiments and Nuclear Quadrupole Resonance and Nuclear Magnetic Resonance spectroscopies. The excellent agreement between theory and experiments gave us a solid base for the study of Cd-doped A-La2O3. In the case of the doped system, a very good agreement between the predicted and the experimental EFG at the 111Cd sites (obtained in Time-Differential Perturbed γ-γ Angular Correlations experiments) was found. From the comparison of the EFGs obtained at different probe sites we can discuss and elucidate the role played by the electronic structure of the probe atoms, and the structural and electronic modifications induced by the Cd impurity in the La2O3 host, on the origin of the EFG.Fil: Richard, Diego. 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: 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 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; ArgentinaElsevier Science2015-03info: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/11336/49989Richard, Diego; Errico, Leonardo Antonio; Rentería, Mario; Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor; Elsevier Science; Computacional Materials Science; 102; 3-2015; 119-1250927-0256CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025615000853info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2015.02.023info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:40:06Zoai:ri.conicet.gov.ar:11336/49989instacron: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:34982025-10-15 14:40:06.334CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor
title Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor
spellingShingle Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor
Richard, Diego
Dft Calculations
Doped Semiconductor
Electric-Field-Gradient
Hyperfine Interactions
Lanthanum Oxide
Perturbed Angular Correlations
title_short Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor
title_full Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor
title_fullStr Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor
title_full_unstemmed Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor
title_sort Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor
dc.creator.none.fl_str_mv Richard, Diego
Errico, Leonardo Antonio
Rentería, Mario
author Richard, Diego
author_facet Richard, Diego
Errico, Leonardo Antonio
Rentería, Mario
author_role author
author2 Errico, Leonardo Antonio
Rentería, Mario
author2_role author
author
dc.subject.none.fl_str_mv Dft Calculations
Doped Semiconductor
Electric-Field-Gradient
Hyperfine Interactions
Lanthanum Oxide
Perturbed Angular Correlations
topic Dft Calculations
Doped Semiconductor
Electric-Field-Gradient
Hyperfine Interactions
Lanthanum Oxide
Perturbed Angular Correlations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present a detailed first-principles study of structural, electronic, and hyperfine properties of pure and Cd-doped lanthanum sesquioxide (La2O3) with the hexagonal structure (A-phase). We calculated the equilibrium structure, the density of states (DOS), the energy band-gap and, finally, the electric-field-gradient (EFG) tensor at the different atomic sites (La, O, and Cd at substitutional La sites) using different approximations for the exchange and correlation potential. In the case of pure A-La2O3 our predictions are compared with available experimental data obtained in X-ray Diffraction experiments and Nuclear Quadrupole Resonance and Nuclear Magnetic Resonance spectroscopies. The excellent agreement between theory and experiments gave us a solid base for the study of Cd-doped A-La2O3. In the case of the doped system, a very good agreement between the predicted and the experimental EFG at the 111Cd sites (obtained in Time-Differential Perturbed γ-γ Angular Correlations experiments) was found. From the comparison of the EFGs obtained at different probe sites we can discuss and elucidate the role played by the electronic structure of the probe atoms, and the structural and electronic modifications induced by the Cd impurity in the La2O3 host, on the origin of the EFG.
Fil: Richard, Diego. 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: 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 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
description We present a detailed first-principles study of structural, electronic, and hyperfine properties of pure and Cd-doped lanthanum sesquioxide (La2O3) with the hexagonal structure (A-phase). We calculated the equilibrium structure, the density of states (DOS), the energy band-gap and, finally, the electric-field-gradient (EFG) tensor at the different atomic sites (La, O, and Cd at substitutional La sites) using different approximations for the exchange and correlation potential. In the case of pure A-La2O3 our predictions are compared with available experimental data obtained in X-ray Diffraction experiments and Nuclear Quadrupole Resonance and Nuclear Magnetic Resonance spectroscopies. The excellent agreement between theory and experiments gave us a solid base for the study of Cd-doped A-La2O3. In the case of the doped system, a very good agreement between the predicted and the experimental EFG at the 111Cd sites (obtained in Time-Differential Perturbed γ-γ Angular Correlations experiments) was found. From the comparison of the EFGs obtained at different probe sites we can discuss and elucidate the role played by the electronic structure of the probe atoms, and the structural and electronic modifications induced by the Cd impurity in the La2O3 host, on the origin of the EFG.
publishDate 2015
dc.date.none.fl_str_mv 2015-03
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/11336/49989
Richard, Diego; Errico, Leonardo Antonio; Rentería, Mario; Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor; Elsevier Science; Computacional Materials Science; 102; 3-2015; 119-125
0927-0256
CONICET Digital
CONICET
url http://hdl.handle.net/11336/49989
identifier_str_mv Richard, Diego; Errico, Leonardo Antonio; Rentería, Mario; Electronic, structural, and hyperfine properties of pure and Cd-doped hexagonal La2O3 semiconductor; Elsevier Science; Computacional Materials Science; 102; 3-2015; 119-125
0927-0256
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025615000853
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2015.02.023
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 13.22299

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