Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations

Autores
Muñoz, Angel; de la Calle, Cristina; Alonso, J.A.; Botta, Pablo Martín; Pardo, V.; Baldomir, D.; Rivas, J.
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A study of the crystallographic and magnetic structure of SrCoO2.5 with a brownmillerite-type structure has been carried out from neutron powder-diffraction (NPD) measurements at temperatures ranging from 10 to 623 K, across the Néel temperature (TN =537K) of this antiferromagnetic oxide. The study has been complemented with differential scanning calorimeter (DSC), dc susceptibility and magnetization measurements. Although the refinement of the crystal structure from NPD data is possible in the orthorhombic Pnma and Ima2 space groups, the support of ab-initio band-structure calculations has allowed us to select, without ambiguity, the Ima2 space group as the ground state for SrCoO2.5 brownmillerite. In Ima2 the crystallographic structure of SrCoO2.5 is described as layers of corner-sharing Co1 O6 octahedra alternating along the a axis with layers of vertex-sharing Co2 O4 tetrahedra, conforming chains running along the [0 0 1] direction. The magnetic structure below TN =537K is G -type with the magnetic moments directed along the c axis. This magnetic arrangement is stable from TN down to 10 K. At T=10K, the magnetic moment values for Co1 and Co2 atoms are 3.12 (13) μB and 2.88 (14) μB, respectively, compatible with a Co2+ L state, where L stands for a ligand hole. The magnetic susceptibility curves show, below 200 K, a divergence of zero-field cooling and field cooling curves, displaying broad maxima which are interpreted as due to the presence of ferromagnetic clusters embedded into an antiferromagnetic matrix. These inhomogeneities are inherent to the synthesis process, by quenching microcrystalline samples of SrCoO3-x composition from high temperature, where cubic, ferromagnetic perovskites have been identified by diffraction methods.
Fil: Muñoz, Angel. Universidad Carlos III; España
Fil: de la Calle, Cristina. Instituto de Ciencia de los Materiales de Madrid; España
Fil: Alonso, J.A.. Instituto de Ciencia de los Materiales de Madrid; España
Fil: Botta, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; Argentina
Fil: Pardo, V.. Universidad de Santiago de Compostela; España
Fil: Baldomir, D.. Universidad de Santiago de Compostela; España
Fil: Rivas, J.. Universidad de Santiago de Compostela; España
Materia
Cobaltates
Neutron Diffraction
Magnetic Behavior
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:11336/67968
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/67968
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculationsMuñoz, Angelde la Calle, CristinaAlonso, J.A.Botta, Pablo MartínPardo, V.Baldomir, D.Rivas, J.CobaltatesNeutron DiffractionMagnetic Behaviorhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A study of the crystallographic and magnetic structure of SrCoO2.5 with a brownmillerite-type structure has been carried out from neutron powder-diffraction (NPD) measurements at temperatures ranging from 10 to 623 K, across the Néel temperature (TN =537K) of this antiferromagnetic oxide. The study has been complemented with differential scanning calorimeter (DSC), dc susceptibility and magnetization measurements. Although the refinement of the crystal structure from NPD data is possible in the orthorhombic Pnma and Ima2 space groups, the support of ab-initio band-structure calculations has allowed us to select, without ambiguity, the Ima2 space group as the ground state for SrCoO2.5 brownmillerite. In Ima2 the crystallographic structure of SrCoO2.5 is described as layers of corner-sharing Co1 O6 octahedra alternating along the a axis with layers of vertex-sharing Co2 O4 tetrahedra, conforming chains running along the [0 0 1] direction. The magnetic structure below TN =537K is G -type with the magnetic moments directed along the c axis. This magnetic arrangement is stable from TN down to 10 K. At T=10K, the magnetic moment values for Co1 and Co2 atoms are 3.12 (13) μB and 2.88 (14) μB, respectively, compatible with a Co2+ L state, where L stands for a ligand hole. The magnetic susceptibility curves show, below 200 K, a divergence of zero-field cooling and field cooling curves, displaying broad maxima which are interpreted as due to the presence of ferromagnetic clusters embedded into an antiferromagnetic matrix. These inhomogeneities are inherent to the synthesis process, by quenching microcrystalline samples of SrCoO3-x composition from high temperature, where cubic, ferromagnetic perovskites have been identified by diffraction methods.Fil: Muñoz, Angel. Universidad Carlos III; EspañaFil: de la Calle, Cristina. Instituto de Ciencia de los Materiales de Madrid; EspañaFil: Alonso, J.A.. Instituto de Ciencia de los Materiales de Madrid; EspañaFil: Botta, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; ArgentinaFil: Pardo, V.. Universidad de Santiago de Compostela; EspañaFil: Baldomir, D.. Universidad de Santiago de Compostela; EspañaFil: Rivas, J.. Universidad de Santiago de Compostela; EspañaAmerican Physical Society2008-08-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/67968Muñoz, Angel; de la Calle, Cristina; Alonso, J.A.; Botta, Pablo Martín; Pardo, V.; et al.; Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 78; 5; 5-8-2008; 1-8; 0544041098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.054404info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.78.054404info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:03:30Zoai:ri.conicet.gov.ar:11336/67968instacron: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 10:03:31.059CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations
title Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations
spellingShingle Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations
Muñoz, Angel
Cobaltates
Neutron Diffraction
Magnetic Behavior
title_short Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations
title_full Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations
title_fullStr Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations
title_full_unstemmed Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations
title_sort Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations
dc.creator.none.fl_str_mv Muñoz, Angel
de la Calle, Cristina
Alonso, J.A.
Botta, Pablo Martín
Pardo, V.
Baldomir, D.
Rivas, J.
author Muñoz, Angel
author_facet Muñoz, Angel
de la Calle, Cristina
Alonso, J.A.
Botta, Pablo Martín
Pardo, V.
Baldomir, D.
Rivas, J.
author_role author
author2 de la Calle, Cristina
Alonso, J.A.
Botta, Pablo Martín
Pardo, V.
Baldomir, D.
Rivas, J.
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Cobaltates
Neutron Diffraction
Magnetic Behavior
topic Cobaltates
Neutron Diffraction
Magnetic Behavior
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 study of the crystallographic and magnetic structure of SrCoO2.5 with a brownmillerite-type structure has been carried out from neutron powder-diffraction (NPD) measurements at temperatures ranging from 10 to 623 K, across the Néel temperature (TN =537K) of this antiferromagnetic oxide. The study has been complemented with differential scanning calorimeter (DSC), dc susceptibility and magnetization measurements. Although the refinement of the crystal structure from NPD data is possible in the orthorhombic Pnma and Ima2 space groups, the support of ab-initio band-structure calculations has allowed us to select, without ambiguity, the Ima2 space group as the ground state for SrCoO2.5 brownmillerite. In Ima2 the crystallographic structure of SrCoO2.5 is described as layers of corner-sharing Co1 O6 octahedra alternating along the a axis with layers of vertex-sharing Co2 O4 tetrahedra, conforming chains running along the [0 0 1] direction. The magnetic structure below TN =537K is G -type with the magnetic moments directed along the c axis. This magnetic arrangement is stable from TN down to 10 K. At T=10K, the magnetic moment values for Co1 and Co2 atoms are 3.12 (13) μB and 2.88 (14) μB, respectively, compatible with a Co2+ L state, where L stands for a ligand hole. The magnetic susceptibility curves show, below 200 K, a divergence of zero-field cooling and field cooling curves, displaying broad maxima which are interpreted as due to the presence of ferromagnetic clusters embedded into an antiferromagnetic matrix. These inhomogeneities are inherent to the synthesis process, by quenching microcrystalline samples of SrCoO3-x composition from high temperature, where cubic, ferromagnetic perovskites have been identified by diffraction methods.
Fil: Muñoz, Angel. Universidad Carlos III; España
Fil: de la Calle, Cristina. Instituto de Ciencia de los Materiales de Madrid; España
Fil: Alonso, J.A.. Instituto de Ciencia de los Materiales de Madrid; España
Fil: Botta, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; Argentina
Fil: Pardo, V.. Universidad de Santiago de Compostela; España
Fil: Baldomir, D.. Universidad de Santiago de Compostela; España
Fil: Rivas, J.. Universidad de Santiago de Compostela; España
description A study of the crystallographic and magnetic structure of SrCoO2.5 with a brownmillerite-type structure has been carried out from neutron powder-diffraction (NPD) measurements at temperatures ranging from 10 to 623 K, across the Néel temperature (TN =537K) of this antiferromagnetic oxide. The study has been complemented with differential scanning calorimeter (DSC), dc susceptibility and magnetization measurements. Although the refinement of the crystal structure from NPD data is possible in the orthorhombic Pnma and Ima2 space groups, the support of ab-initio band-structure calculations has allowed us to select, without ambiguity, the Ima2 space group as the ground state for SrCoO2.5 brownmillerite. In Ima2 the crystallographic structure of SrCoO2.5 is described as layers of corner-sharing Co1 O6 octahedra alternating along the a axis with layers of vertex-sharing Co2 O4 tetrahedra, conforming chains running along the [0 0 1] direction. The magnetic structure below TN =537K is G -type with the magnetic moments directed along the c axis. This magnetic arrangement is stable from TN down to 10 K. At T=10K, the magnetic moment values for Co1 and Co2 atoms are 3.12 (13) μB and 2.88 (14) μB, respectively, compatible with a Co2+ L state, where L stands for a ligand hole. The magnetic susceptibility curves show, below 200 K, a divergence of zero-field cooling and field cooling curves, displaying broad maxima which are interpreted as due to the presence of ferromagnetic clusters embedded into an antiferromagnetic matrix. These inhomogeneities are inherent to the synthesis process, by quenching microcrystalline samples of SrCoO3-x composition from high temperature, where cubic, ferromagnetic perovskites have been identified by diffraction methods.
publishDate 2008
dc.date.none.fl_str_mv 2008-08-05
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/11336/67968
Muñoz, Angel; de la Calle, Cristina; Alonso, J.A.; Botta, Pablo Martín; Pardo, V.; et al.; Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 78; 5; 5-8-2008; 1-8; 054404
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/67968
identifier_str_mv Muñoz, Angel; de la Calle, Cristina; Alonso, J.A.; Botta, Pablo Martín; Pardo, V.; et al.; Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 78; 5; 5-8-2008; 1-8; 054404
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.78.054404
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.78.054404
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
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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