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

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, wi...

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Autores: Sánchez Botana, Antía, Botta, P. M., Calle, C. de la, Piñeiro Guillén, Ángel, Pardo Castro, Víctor, Botana Alcalde, Jorge, Pereiro López, Manuel, Baldomir Fernández, Daniel, Alonso Moral, José María, Arias, J. E.
Tipo de recurso: artículo
Fecha de publicación:2011
País:España
Institución:Universidad de Santiago de Compostela (USC)
Repositorio:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
Idioma:inglés
OAI Identifier:oai:minerva.usc.gal:10347/17726
Acceso en línea:http://hdl.handle.net/10347/17726
Access Level:acceso abierto
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spelling Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U methodSánchez Botana, AntíaBotta, P. M.Calle, C. de laPiñeiro Guillén, ÁngelPardo Castro, VíctorBotana Alcalde, JorgePereiro López, ManuelBaldomir Fernández, DanielAlonso Moral, José MaríaArias, J. E.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 stateAIP PublishingUniversidade de Santiago de Compostela. Centro de Investigación en Tecnoloxías da InformaciónUniversidade de Santiago de Compostela. Departamento de Física Aplicada20112011-01-0120112011-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10347/17726reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostelainstname:Universidad de Santiago de Compostela (USC)InglésengMinisterio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 Plan Nacional de I+D+i 2008-2011 MAT2009-08165 Estudio De La Separacion De Fases Cuanticas Para Transiciones Metal-Aislante Combinando Tecnicas Ab Initio, Analiticas Y ExperimentoMinisterio de Educación y Ciencia Plan Nacional de I+D+i 2004-2007 MAT2007-60536 PREPARACION A ALTAS PRESIONES Y ESTUDIO DE OXIDOS DE METALES DE TRANSICION E HIDRUROS METALICOSopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:minerva.usc.gal:10347/177262026-06-15T12:47:27Z
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
Sánchez Botana, Antía
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 Sánchez Botana, Antía
Botta, P. M.
Calle, C. de la
Piñeiro Guillén, Ángel
Pardo Castro, Víctor
Botana Alcalde, Jorge
Pereiro López, Manuel
Baldomir Fernández, Daniel
Alonso Moral, José María
Arias, J. E.
author Sánchez Botana, Antía
author_facet Sánchez Botana, Antía
Botta, P. M.
Calle, C. de la
Piñeiro Guillén, Ángel
Pardo Castro, Víctor
Botana Alcalde, Jorge
Pereiro López, Manuel
Baldomir Fernández, Daniel
Alonso Moral, José María
Arias, J. E.
author_role author
author2 Botta, P. M.
Calle, C. de la
Piñeiro Guillén, Ángel
Pardo Castro, Víctor
Botana Alcalde, Jorge
Pereiro López, Manuel
Baldomir Fernández, Daniel
Alonso Moral, José María
Arias, J. E.
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universidade de Santiago de Compostela. Centro de Investigación en Tecnoloxías da Información
Universidade de Santiago de Compostela. Departamento de Física Aplicada
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
2011-01-01
2011
2011-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10347/17726
url http://hdl.handle.net/10347/17726
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Ciencia e Innovación http://dx.doi.org/10.13039/501100004837 Plan Nacional de I+D+i 2008-2011 MAT2009-08165 Estudio De La Separacion De Fases Cuanticas Para Transiciones Metal-Aislante Combinando Tecnicas Ab Initio, Analiticas Y Experimento
Ministerio de Educación y Ciencia Plan Nacional de I+D+i 2004-2007 MAT2007-60536 PREPARACION A ALTAS PRESIONES Y ESTUDIO DE OXIDOS DE METALES DE TRANSICION E HIDRUROS METALICOS
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv AIP Publishing
publisher.none.fl_str_mv AIP Publishing
dc.source.none.fl_str_mv reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname:Universidad de Santiago de Compostela (USC)
instname_str Universidad de Santiago de Compostela (USC)
reponame_str Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
collection Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
repository.name.fl_str_mv
repository.mail.fl_str_mv
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