Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method

Autores
Botana, A. S.; Botta, Pablo Martín; De la Calle, C.; Piñeiro, A.; Pardo, V.; Botana, J.; Pereiro, M.; Baldomir, D.; Alonso, J. A.; Arias, J. E.
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The quasi-one-dimensional cobalt oxide Sr6Co5O15 is studied using first-principles electronic-structure calculations and Boltzmann transport theory. We have been able to describe the electronic structure, characterized by the structural one-dimensionality and a particular type of charge ordering, with unexpected electronic structure of the different Co atoms. The origin of the large unquenched misaligned orbital angular momenta comes out naturally from a correct description of the different crystal-field environments. The evolution with the on-site Coulomb repulsion (U) of the electronic structure and the transport properties is discussed, with a best agreement with experiment found for the smallest value of U that allows to converge the correct in-chain ferrimagnetic ground state.
Fil: Botana, A. S.. Universidad de Santiago de Compostela; España
Fil: Botta, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Mar del Plata. Instituto de Investigación en Ciencia y Tecnología de Materiales (i); Argentina. Universidad Nacional de Mar del Plata. Facultad de Ingeniería; Argentina
Fil: De la Calle, C.. Instituto de Ciencia de Materiales de Madrid; España
Fil: Piñeiro, A.. Universidad de Santiago de Compostela; España
Fil: Pardo, V.. Universidad de Santiago de Compostela; España
Fil: Botana, J.. Universidad de Santiago de Compostela; España
Fil: Pereiro, M.. Universidad de Santiago de Compostela; España
Fil: Baldomir, D.. Universidad de Santiago de Compostela; España
Fil: Alonso, J. A.. Instituto de Ciencia de Materiales de Madrid; España
Fil: Arias, J. E.. Universidad de Santiago de Compostela; España
Materia
COBALTITE
FIRST-PRINCIPLES CALCULATIONS
CARBON DIOXIDE
ELECTRONIC STRUCTURE
TRANSPORT PROPERTIES
BOLTZMANN EQUATIONS
LASER DOPPLER VELOCIMETRY
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:11336/10305
Acceder
id CONICETDig_4b6c0e87734c6df2aadddf8763c1a46e
oai_identifier_str oai:ri.conicet.gov.ar:11336/10305
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U methodBotana, A. S.Botta, Pablo MartínDe la Calle, C.Piñeiro, A.Pardo, V.Botana, J.Pereiro, M.Baldomir, D.Alonso, J. A.Arias, J. E.COBALTITEFIRST-PRINCIPLES CALCULATIONSCARBON DIOXIDEELECTRONIC STRUCTURETRANSPORT PROPERTIESBOLTZMANN EQUATIONSLASER DOPPLER VELOCIMETRYhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The quasi-one-dimensional cobalt oxide Sr6Co5O15 is studied using first-principles electronic-structure calculations and Boltzmann transport theory. We have been able to describe the electronic structure, characterized by the structural one-dimensionality and a particular type of charge ordering, with unexpected electronic structure of the different Co atoms. The origin of the large unquenched misaligned orbital angular momenta comes out naturally from a correct description of the different crystal-field environments. The evolution with the on-site Coulomb repulsion (U) of the electronic structure and the transport properties is discussed, with a best agreement with experiment found for the smallest value of U that allows to converge the correct in-chain ferrimagnetic ground state.Fil: Botana, A. S.. Universidad de Santiago de Compostela; EspañaFil: Botta, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Mar del Plata. Instituto de Investigación en Ciencia y Tecnología de Materiales (i); Argentina. Universidad Nacional de Mar del Plata. Facultad de Ingeniería; ArgentinaFil: De la Calle, C.. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Piñeiro, A.. Universidad de Santiago de Compostela; EspañaFil: Pardo, V.. Universidad de Santiago de Compostela; EspañaFil: Botana, J.. Universidad de Santiago de Compostela; EspañaFil: Pereiro, M.. Universidad de Santiago de Compostela; EspañaFil: Baldomir, D.. Universidad de Santiago de Compostela; EspañaFil: Alonso, J. A.. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Arias, J. E.. Universidad de Santiago de Compostela; EspañaAmerican Institute Of Physics2011-03-24info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/10305Botana, A. S.; Botta, Pablo Martín; De la Calle, C.; Piñeiro, A.; Pardo, V.; et al.; Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method; American Institute Of Physics; Journal Of Applied Physics; 109; 7; 24-3-2011; 1141-11430021-8979enginfo:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.3536796info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3536796info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:46:25Zoai:ri.conicet.gov.ar:11336/10305instacron: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 09:46:25.966CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
title Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
spellingShingle Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
Botana, A. S.
COBALTITE
FIRST-PRINCIPLES CALCULATIONS
CARBON DIOXIDE
ELECTRONIC STRUCTURE
TRANSPORT PROPERTIES
BOLTZMANN EQUATIONS
LASER DOPPLER VELOCIMETRY
title_short Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
title_full Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
title_fullStr Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
title_full_unstemmed Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
title_sort Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
dc.creator.none.fl_str_mv Botana, A. S.
Botta, Pablo Martín
De la Calle, C.
Piñeiro, A.
Pardo, V.
Botana, J.
Pereiro, M.
Baldomir, D.
Alonso, J. A.
Arias, J. E.
author Botana, A. S.
author_facet Botana, A. S.
Botta, Pablo Martín
De la Calle, C.
Piñeiro, A.
Pardo, V.
Botana, J.
Pereiro, M.
Baldomir, D.
Alonso, J. A.
Arias, J. E.
author_role author
author2 Botta, Pablo Martín
De la Calle, C.
Piñeiro, A.
Pardo, V.
Botana, J.
Pereiro, M.
Baldomir, D.
Alonso, J. A.
Arias, J. E.
author2_role author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv COBALTITE
FIRST-PRINCIPLES CALCULATIONS
CARBON DIOXIDE
ELECTRONIC STRUCTURE
TRANSPORT PROPERTIES
BOLTZMANN EQUATIONS
LASER DOPPLER VELOCIMETRY
topic COBALTITE
FIRST-PRINCIPLES CALCULATIONS
CARBON DIOXIDE
ELECTRONIC STRUCTURE
TRANSPORT PROPERTIES
BOLTZMANN EQUATIONS
LASER DOPPLER VELOCIMETRY
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 quasi-one-dimensional cobalt oxide Sr6Co5O15 is studied using first-principles electronic-structure calculations and Boltzmann transport theory. We have been able to describe the electronic structure, characterized by the structural one-dimensionality and a particular type of charge ordering, with unexpected electronic structure of the different Co atoms. The origin of the large unquenched misaligned orbital angular momenta comes out naturally from a correct description of the different crystal-field environments. The evolution with the on-site Coulomb repulsion (U) of the electronic structure and the transport properties is discussed, with a best agreement with experiment found for the smallest value of U that allows to converge the correct in-chain ferrimagnetic ground state.
Fil: Botana, A. S.. Universidad de Santiago de Compostela; España
Fil: Botta, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Mar del Plata. Instituto de Investigación en Ciencia y Tecnología de Materiales (i); Argentina. Universidad Nacional de Mar del Plata. Facultad de Ingeniería; Argentina
Fil: De la Calle, C.. Instituto de Ciencia de Materiales de Madrid; España
Fil: Piñeiro, A.. Universidad de Santiago de Compostela; España
Fil: Pardo, V.. Universidad de Santiago de Compostela; España
Fil: Botana, J.. Universidad de Santiago de Compostela; España
Fil: Pereiro, M.. Universidad de Santiago de Compostela; España
Fil: Baldomir, D.. Universidad de Santiago de Compostela; España
Fil: Alonso, J. A.. Instituto de Ciencia de Materiales de Madrid; España
Fil: Arias, J. E.. Universidad de Santiago de Compostela; España
description The quasi-one-dimensional cobalt oxide Sr6Co5O15 is studied using first-principles electronic-structure calculations and Boltzmann transport theory. We have been able to describe the electronic structure, characterized by the structural one-dimensionality and a particular type of charge ordering, with unexpected electronic structure of the different Co atoms. The origin of the large unquenched misaligned orbital angular momenta comes out naturally from a correct description of the different crystal-field environments. The evolution with the on-site Coulomb repulsion (U) of the electronic structure and the transport properties is discussed, with a best agreement with experiment found for the smallest value of U that allows to converge the correct in-chain ferrimagnetic ground state.
publishDate 2011
dc.date.none.fl_str_mv 2011-03-24
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/11336/10305
Botana, A. S.; Botta, Pablo Martín; De la Calle, C.; Piñeiro, A.; Pardo, V.; et al.; Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method; American Institute Of Physics; Journal Of Applied Physics; 109; 7; 24-3-2011; 1141-1143
0021-8979
url http://hdl.handle.net/11336/10305
identifier_str_mv Botana, A. S.; Botta, Pablo Martín; De la Calle, C.; Piñeiro, A.; Pardo, V.; et al.; Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method; American Institute Of Physics; Journal Of Applied Physics; 109; 7; 24-3-2011; 1141-1143
0021-8979
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.3536796
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3536796
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 Institute Of Physics
publisher.none.fl_str_mv American Institute Of Physics
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
_version_ 1842268794005749760
score 13.13397

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