Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations

Autores
Forker, M.; Silva, P. R. J.; Cavalcante, J. T. P. D.; Cavalcante, F. H. M.; Ramos, S. M.; Saitovitch, H.; Baggio Saitovitch, E.; Alonso, Roberto Emilio; Taylor, Marcela Andrea; Errico, Leonardo Antonio
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electric field gradient (EFG) at the highly dilute nuclear probe 111Cd in the heavy fermion systems CeMIn5, M = Co, Rh, and Ir and YCoIn5 has been investigated by perturbed angular correlation (PAC) measurements of the nuclear electric quadrupole interaction (QI) of 111Cd on In sites. Pure and Sn-doped single crystals prepared by In-flux synthesis and polycrystalline samples prepared by arc melting have been studied. The samples were doped with the PAC probe 111Cd by diffusion of the mother isotope 111In. In all samples, several fractions of 111Cd probe nuclei subject to different QI's have been observed, among them a large fraction of 111Cd in unreacted In metal. Detailed calculations of the EFG at In nuclei and at Cd probes on In sites of pure and Sn-doped CeMIn5 were preformed, using the full-potential augmented plane wave+local orbital (APW+lo) formalism and taking into account different variables such as the electronic structure of the hyperfine probes, probe induced structural distortions, and impurity doping. The excellent agreement between the predicted EFG's and the experimental results allows us to assign two of the observed EFG components to the lattice sites 1c and 4i of the CeMIn5 compounds and to explain the pronounced difference of the EFG at In and Cd probes on the same lattice position. Structural distortions induced by the Cd probe and Sn-doping were found to have little effect on the EFG at the Cd probes. We also show that the local spin density approximation (LSDA) and LDA+U calculations predict very similar equilibrium structures and EFG's at the In/Cd sites. The extension of the experiments and the calculations from CeMIn5 to YCoIn5 and LaCoIn5 have established that the influence of the 4f electrons on the EFG's at impurity sites is negligibly small.
Fil: Forker, M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Silva, P. R. J.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Cavalcante, J. T. P. D.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Cavalcante, F. H. M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energeticas e Nucleares.; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Ramos, S. M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Saitovitch, H.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Baggio Saitovitch, E.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Alonso, Roberto Emilio. 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: Taylor, Marcela Andrea. 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: Errico, Leonardo Antonio. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; 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
Materia
Ab-Initio
Heavy Fermions
Electric Field Gradient
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:11336/23721
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/23721
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculationsForker, M.Silva, P. R. J.Cavalcante, J. T. P. D.Cavalcante, F. H. M.Ramos, S. M.Saitovitch, H.Baggio Saitovitch, E.Alonso, Roberto EmilioTaylor, Marcela AndreaErrico, Leonardo AntonioAb-InitioHeavy FermionsElectric Field Gradienthttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electric field gradient (EFG) at the highly dilute nuclear probe 111Cd in the heavy fermion systems CeMIn5, M = Co, Rh, and Ir and YCoIn5 has been investigated by perturbed angular correlation (PAC) measurements of the nuclear electric quadrupole interaction (QI) of 111Cd on In sites. Pure and Sn-doped single crystals prepared by In-flux synthesis and polycrystalline samples prepared by arc melting have been studied. The samples were doped with the PAC probe 111Cd by diffusion of the mother isotope 111In. In all samples, several fractions of 111Cd probe nuclei subject to different QI's have been observed, among them a large fraction of 111Cd in unreacted In metal. Detailed calculations of the EFG at In nuclei and at Cd probes on In sites of pure and Sn-doped CeMIn5 were preformed, using the full-potential augmented plane wave+local orbital (APW+lo) formalism and taking into account different variables such as the electronic structure of the hyperfine probes, probe induced structural distortions, and impurity doping. The excellent agreement between the predicted EFG's and the experimental results allows us to assign two of the observed EFG components to the lattice sites 1c and 4i of the CeMIn5 compounds and to explain the pronounced difference of the EFG at In and Cd probes on the same lattice position. Structural distortions induced by the Cd probe and Sn-doping were found to have little effect on the EFG at the Cd probes. We also show that the local spin density approximation (LSDA) and LDA+U calculations predict very similar equilibrium structures and EFG's at the In/Cd sites. The extension of the experiments and the calculations from CeMIn5 to YCoIn5 and LaCoIn5 have established that the influence of the 4f electrons on the EFG's at impurity sites is negligibly small.Fil: Forker, M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; BrasilFil: Silva, P. R. J.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; BrasilFil: Cavalcante, J. T. P. D.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; BrasilFil: Cavalcante, F. H. M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energeticas e Nucleares.; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; BrasilFil: Ramos, S. M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; BrasilFil: Saitovitch, H.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; BrasilFil: Baggio Saitovitch, E.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; BrasilFil: Alonso, Roberto Emilio. 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: Taylor, Marcela Andrea. 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. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; 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; ArgentinaAmerican Physical Society2013-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/23721Forker, M.; Silva, P. R. J.; Cavalcante, J. T. P. D.; Cavalcante, F. H. M.; Ramos, S. M.; et al.; Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 87; 15; 4-2013; 1151321-115132111098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.155132info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.87.155132info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:55:31Zoai:ri.conicet.gov.ar:11336/23721instacron: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 09:55:32.171CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
title Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
spellingShingle Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
Forker, M.
Ab-Initio
Heavy Fermions
Electric Field Gradient
title_short Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
title_full Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
title_fullStr Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
title_full_unstemmed Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
title_sort Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
dc.creator.none.fl_str_mv Forker, M.
Silva, P. R. J.
Cavalcante, J. T. P. D.
Cavalcante, F. H. M.
Ramos, S. M.
Saitovitch, H.
Baggio Saitovitch, E.
Alonso, Roberto Emilio
Taylor, Marcela Andrea
Errico, Leonardo Antonio
author Forker, M.
author_facet Forker, M.
Silva, P. R. J.
Cavalcante, J. T. P. D.
Cavalcante, F. H. M.
Ramos, S. M.
Saitovitch, H.
Baggio Saitovitch, E.
Alonso, Roberto Emilio
Taylor, Marcela Andrea
Errico, Leonardo Antonio
author_role author
author2 Silva, P. R. J.
Cavalcante, J. T. P. D.
Cavalcante, F. H. M.
Ramos, S. M.
Saitovitch, H.
Baggio Saitovitch, E.
Alonso, Roberto Emilio
Taylor, Marcela Andrea
Errico, Leonardo Antonio
author2_role author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Ab-Initio
Heavy Fermions
Electric Field Gradient
topic Ab-Initio
Heavy Fermions
Electric Field Gradient
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The electric field gradient (EFG) at the highly dilute nuclear probe 111Cd in the heavy fermion systems CeMIn5, M = Co, Rh, and Ir and YCoIn5 has been investigated by perturbed angular correlation (PAC) measurements of the nuclear electric quadrupole interaction (QI) of 111Cd on In sites. Pure and Sn-doped single crystals prepared by In-flux synthesis and polycrystalline samples prepared by arc melting have been studied. The samples were doped with the PAC probe 111Cd by diffusion of the mother isotope 111In. In all samples, several fractions of 111Cd probe nuclei subject to different QI's have been observed, among them a large fraction of 111Cd in unreacted In metal. Detailed calculations of the EFG at In nuclei and at Cd probes on In sites of pure and Sn-doped CeMIn5 were preformed, using the full-potential augmented plane wave+local orbital (APW+lo) formalism and taking into account different variables such as the electronic structure of the hyperfine probes, probe induced structural distortions, and impurity doping. The excellent agreement between the predicted EFG's and the experimental results allows us to assign two of the observed EFG components to the lattice sites 1c and 4i of the CeMIn5 compounds and to explain the pronounced difference of the EFG at In and Cd probes on the same lattice position. Structural distortions induced by the Cd probe and Sn-doping were found to have little effect on the EFG at the Cd probes. We also show that the local spin density approximation (LSDA) and LDA+U calculations predict very similar equilibrium structures and EFG's at the In/Cd sites. The extension of the experiments and the calculations from CeMIn5 to YCoIn5 and LaCoIn5 have established that the influence of the 4f electrons on the EFG's at impurity sites is negligibly small.
Fil: Forker, M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Silva, P. R. J.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Cavalcante, J. T. P. D.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Cavalcante, F. H. M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energeticas e Nucleares.; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Ramos, S. M.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Saitovitch, H.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Baggio Saitovitch, E.. Centro Brasileiro de Pesquisas Físicas; Brasil. Ministério da Ciencia, Tecnologia e Inovacoes; Brasil
Fil: Alonso, Roberto Emilio. 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: Taylor, Marcela Andrea. 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: Errico, Leonardo Antonio. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; 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
description The electric field gradient (EFG) at the highly dilute nuclear probe 111Cd in the heavy fermion systems CeMIn5, M = Co, Rh, and Ir and YCoIn5 has been investigated by perturbed angular correlation (PAC) measurements of the nuclear electric quadrupole interaction (QI) of 111Cd on In sites. Pure and Sn-doped single crystals prepared by In-flux synthesis and polycrystalline samples prepared by arc melting have been studied. The samples were doped with the PAC probe 111Cd by diffusion of the mother isotope 111In. In all samples, several fractions of 111Cd probe nuclei subject to different QI's have been observed, among them a large fraction of 111Cd in unreacted In metal. Detailed calculations of the EFG at In nuclei and at Cd probes on In sites of pure and Sn-doped CeMIn5 were preformed, using the full-potential augmented plane wave+local orbital (APW+lo) formalism and taking into account different variables such as the electronic structure of the hyperfine probes, probe induced structural distortions, and impurity doping. The excellent agreement between the predicted EFG's and the experimental results allows us to assign two of the observed EFG components to the lattice sites 1c and 4i of the CeMIn5 compounds and to explain the pronounced difference of the EFG at In and Cd probes on the same lattice position. Structural distortions induced by the Cd probe and Sn-doping were found to have little effect on the EFG at the Cd probes. We also show that the local spin density approximation (LSDA) and LDA+U calculations predict very similar equilibrium structures and EFG's at the In/Cd sites. The extension of the experiments and the calculations from CeMIn5 to YCoIn5 and LaCoIn5 have established that the influence of the 4f electrons on the EFG's at impurity sites is negligibly small.
publishDate 2013
dc.date.none.fl_str_mv 2013-04
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/11336/23721
Forker, M.; Silva, P. R. J.; Cavalcante, J. T. P. D.; Cavalcante, F. H. M.; Ramos, S. M.; et al.; Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 87; 15; 4-2013; 1151321-11513211
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/23721
identifier_str_mv Forker, M.; Silva, P. R. J.; Cavalcante, J. T. P. D.; Cavalcante, F. H. M.; Ramos, S. M.; et al.; Electric field gradients of CeMIn5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 87; 15; 4-2013; 1151321-11513211
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/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.155132
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.87.155132
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
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 12.885934

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