First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound

Despite the interesting properties of La1-xBixCrO3, the origin of its multiferroic properties has not been yet established by first-principles calculations. Toward this effect, in this work we present a comparative study between the structural, electronic, magnetic and ferroelectric properties of pr...

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Autores: Martínez-Aguilar, E., Hmok, HLinh, Ribas Ariño, Jordi, Siqueiros, J. M.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2019
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/175830
Acceso en línea:https://hdl.handle.net/2445/175830
Access Level:acceso abierto
Palabra clave:Teoria del funcional de densitat
Ferromagnetisme
Ferroelectricitat
Density functionals
Ferromagnetism
Ferroelectricity
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spelling First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compoundMartínez-Aguilar, E.Hmok, HLinhRibas Ariño, JordiSiqueiros, J. M.Teoria del funcional de densitatFerromagnetismeFerroelectricitatDensity functionalsFerromagnetismFerroelectricityDespite the interesting properties of La1-xBixCrO3, the origin of its multiferroic properties has not been yet established by first-principles calculations. Toward this effect, in this work we present a comparative study between the structural, electronic, magnetic and ferroelectric properties of pristine LaCrO3 and La0.75Bi0.25CrO3 using density functional theory (DFT) plus the Hubbard potential (U) formalism and the Berry phase approach for the polarization. Additionally, we present a comparative analysis between reported experimental results and the theoretical calculations of this work, from which we have determined that LaCrO3 is stable under a G-type antiferromagnetic configuration, while the La0.75Bi0.25CrO3 is stable in a ferromagnetic one. This is due to the decrease of the Cr-O-Cr angle which is strongly related to the high degree of covalence of the spin-up Cr-t2g and O-2p orbitals in the Cr-O bonds. On the other hand, La0.75Bi0.25CrO3 turns out to be ferroelectric due to the structural distortion induced by the lone pair of Bi in site A, which predicts a spontaneous polarization of 30.41 μC/cm2 in the [011] direction. That is, first-principles calculations satisfactory explain the origin of ferromagnetism and ferroelectricity of the La1−xBixCrO3 compound.Elsevier B.V.2021202120192021info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/175830Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1016/j.commatsci.2019.109262Computational Materials Science, 2019, vol. 171, p. 109262https://doi.org/10.1016/j.commatsci.2019.109262cc-by-nc-nd (c) Elsevier B.V., 2019http://creativecommons.org/licenses/by-nc-nd/3.0/esinfo:eu-repo/semantics/openAccessoai:recercat.cat:2445/1758302026-05-29T05:05:01Z
dc.title.none.fl_str_mv First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound
title First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound
spellingShingle First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound
Martínez-Aguilar, E.
Teoria del funcional de densitat
Ferromagnetisme
Ferroelectricitat
Density functionals
Ferromagnetism
Ferroelectricity
title_short First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound
title_full First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound
title_fullStr First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound
title_full_unstemmed First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound
title_sort First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound
dc.creator.none.fl_str_mv Martínez-Aguilar, E.
Hmok, HLinh
Ribas Ariño, Jordi
Siqueiros, J. M.
author Martínez-Aguilar, E.
author_facet Martínez-Aguilar, E.
Hmok, HLinh
Ribas Ariño, Jordi
Siqueiros, J. M.
author_role author
author2 Hmok, HLinh
Ribas Ariño, Jordi
Siqueiros, J. M.
author2_role author
author
author
dc.subject.none.fl_str_mv Teoria del funcional de densitat
Ferromagnetisme
Ferroelectricitat
Density functionals
Ferromagnetism
Ferroelectricity
topic Teoria del funcional de densitat
Ferromagnetisme
Ferroelectricitat
Density functionals
Ferromagnetism
Ferroelectricity
description Despite the interesting properties of La1-xBixCrO3, the origin of its multiferroic properties has not been yet established by first-principles calculations. Toward this effect, in this work we present a comparative study between the structural, electronic, magnetic and ferroelectric properties of pristine LaCrO3 and La0.75Bi0.25CrO3 using density functional theory (DFT) plus the Hubbard potential (U) formalism and the Berry phase approach for the polarization. Additionally, we present a comparative analysis between reported experimental results and the theoretical calculations of this work, from which we have determined that LaCrO3 is stable under a G-type antiferromagnetic configuration, while the La0.75Bi0.25CrO3 is stable in a ferromagnetic one. This is due to the decrease of the Cr-O-Cr angle which is strongly related to the high degree of covalence of the spin-up Cr-t2g and O-2p orbitals in the Cr-O bonds. On the other hand, La0.75Bi0.25CrO3 turns out to be ferroelectric due to the structural distortion induced by the lone pair of Bi in site A, which predicts a spontaneous polarization of 30.41 μC/cm2 in the [011] direction. That is, first-principles calculations satisfactory explain the origin of ferromagnetism and ferroelectricity of the La1−xBixCrO3 compound.
publishDate 2019
dc.date.none.fl_str_mv 2019
2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/175830
url https://hdl.handle.net/2445/175830
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1016/j.commatsci.2019.109262
Computational Materials Science, 2019, vol. 171, p. 109262
https://doi.org/10.1016/j.commatsci.2019.109262
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Elsevier B.V., 2019
http://creativecommons.org/licenses/by-nc-nd/3.0/es
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Elsevier B.V., 2019
http://creativecommons.org/licenses/by-nc-nd/3.0/es
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,81155

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