Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides

The electronic, structural, and hyperfine properties of pure and Cd-doped lanthanide (Ln) sesquioxides with the cubic bixbyite structure (Ln2O3, Ln ranging from La to Lu) have been studied using the full-potential augmented plane wave plus local orbital (APW + lo) method within the local spin densit...

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Autores: Richard, Diego, Muñoz, Emiliano Luis, Rentería, Mario, Errico, Leonardo Antonio, Svane, A., Christensen, N. E.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2013
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/23620
Acceso en línea:http://hdl.handle.net/11336/23620
Access Level:acceso abierto
Palabra clave:Ab initio
Electronic structure
Hyperfine interactions
Rare earth
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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dc.title.none.fl_str_mv Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
title Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
spellingShingle Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
Richard, Diego
Ab initio
Electronic structure
Hyperfine interactions
Rare earth
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
title_full Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
title_fullStr Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
title_full_unstemmed Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
title_sort Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
dc.creator.none.fl_str_mv Richard, Diego
Muñoz, Emiliano Luis
Rentería, Mario
Errico, Leonardo Antonio
Svane, A.
Christensen, N. E.
author Richard, Diego
author_facet Richard, Diego
Muñoz, Emiliano Luis
Rentería, Mario
Errico, Leonardo Antonio
Svane, A.
Christensen, N. E.
author_role author
author2 Muñoz, Emiliano Luis
Rentería, Mario
Errico, Leonardo Antonio
Svane, A.
Christensen, N. E.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Ab initio
Electronic structure
Hyperfine interactions
Rare earth
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic Ab initio
Electronic structure
Hyperfine interactions
Rare earth
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description The electronic, structural, and hyperfine properties of pure and Cd-doped lanthanide (Ln) sesquioxides with the cubic bixbyite structure (Ln2O3, Ln ranging from La to Lu) have been studied using the full-potential augmented plane wave plus local orbital (APW + lo) method within the local spin density approximation (LSDA) and the Coulomb-corrected LSDA + U. In the case of the pure systems, our calculations show that LSDA + U gives a better representation of the band structure compared to LSDA. The predicted equilibrium structures and the electric field gradient (EFG) tensor at Ln sites were calculated and compared with those obtained by means of hyperfine techniques and with theoretical results obtained in In2O3, Sc2O3, and Lu2O3 reported in the literature. The origin of the EFG at Ln sites and the role played by the 4f electrons on this quantity are discussed. In the case of the Cd-doped systems, the APW + lo method (also within LSDA and LSDA + U) was applied to treat the electronic structure of the doped system. The role of the Ln 4f electrons on the EFG at Cd impurity sites, and other variables like structural distortions induced by the Cd impurity, were investigated in detail and are discussed and compared with available experimental results. An excellent agreement between the experimental and calculated EFGs was found for all Cd-doped systems.
publishDate 2013
dc.date.none.fl_str_mv 2013-07
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/11336/23620
Richard, Diego; Muñoz, Emiliano Luis; Rentería, Mario; Errico, Leonardo Antonio; Svane, A.; et al.; Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides; American Physical Society; Physical Review B; 88; 16; 7-2013; 165206-165206
0163-1829
CONICET Digital
CONICET
url http://hdl.handle.net/11336/23620
identifier_str_mv Richard, Diego; Muñoz, Emiliano Luis; Rentería, Mario; Errico, Leonardo Antonio; Svane, A.; et al.; Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides; American Physical Society; Physical Review B; 88; 16; 7-2013; 165206-165206
0163-1829
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.165206
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.88.165206
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
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
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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_ 1799194815515066368
spelling Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxidesRichard, DiegoMuñoz, Emiliano LuisRentería, MarioErrico, Leonardo AntonioSvane, A.Christensen, N. E.Ab initioElectronic structureHyperfine interactionsRare earthhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic, structural, and hyperfine properties of pure and Cd-doped lanthanide (Ln) sesquioxides with the cubic bixbyite structure (Ln2O3, Ln ranging from La to Lu) have been studied using the full-potential augmented plane wave plus local orbital (APW + lo) method within the local spin density approximation (LSDA) and the Coulomb-corrected LSDA + U. In the case of the pure systems, our calculations show that LSDA + U gives a better representation of the band structure compared to LSDA. The predicted equilibrium structures and the electric field gradient (EFG) tensor at Ln sites were calculated and compared with those obtained by means of hyperfine techniques and with theoretical results obtained in In2O3, Sc2O3, and Lu2O3 reported in the literature. The origin of the EFG at Ln sites and the role played by the 4f electrons on this quantity are discussed. In the case of the Cd-doped systems, the APW + lo method (also within LSDA and LSDA + U) was applied to treat the electronic structure of the doped system. The role of the Ln 4f electrons on the EFG at Cd impurity sites, and other variables like structural distortions induced by the Cd impurity, were investigated in detail and are discussed and compared with available experimental results. An excellent agreement between the experimental and calculated EFGs was found for all Cd-doped systems.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. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Muñoz, Emiliano Luis. 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: 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; ArgentinaFil: Errico, Leonardo Antonio. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina. 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: Svane, A.. University Aarhus. Institut for Fysik Og Astronomi; DinamarcaFil: Christensen, N. E.. University Aarhus. Institut for Fysik Og Astronomi; DinamarcaAmerican Physical Society2013-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/23620Richard, Diego; Muñoz, Emiliano Luis; Rentería, Mario; Errico, Leonardo Antonio; Svane, A.; et al.; Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides; American Physical Society; Physical Review B; 88; 16; 7-2013; 165206-1652060163-1829CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.165206info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.88.165206info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:37:02Zoai:ri.conicet.gov.ar:11336/23620instacron: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:34982024-05-08 13:37:03.282CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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