Effect of La3+/Sr2+ ordering on the magnetic properties of La2/3Sr1/3MnO3 by first principles calculations

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dc.contributor.authorHmok, HLinh
dc.contributor.authorMartínez-Aguilar, E.
dc.contributor.authorRibas Ariño, Jordi
dc.contributor.authorSiqueiros, J. M.
dc.contributor.authorSanchez Llamazares, José Luis
dc.contributor.authorRaymond Herrera, Oscar
dc.date.accessioned2021-03-26T10:07:32Z
dc.date.available2022-02-04T06:10:20Z
dc.date.issued2020-02-04
dc.date.updated2021-03-26T10:07:32Z
dc.description.abstractIn this work, using DFT + U formalism, we investigate the effect of order-disorder in the A-site occupation byLa3+and Sr2+on the stability of the ferromagnetic order in La2/3Sr1/3MnO3with−Rc3symmetry. To date, adetailed theoretical discussion of such phenomenon, using a combination of different representations of theelectronic structure, is still missing in the Literature. We employed structural models consisting of 120 atomsupercells constructed according to the precise stoichiometry of the compound. Two configurations, describingrandomized and ordered occupation of the La3+/Sr2+ions, were evaluated. We demonstrate that the ferro-magnetic arrangement of La2/3Sr1/3MnO3with randomly distributed La3+and Sr2+ions is more stable. In suchconfiguration wefind that the Mn3+and Mn4+ions are not distinguished, favoring the double-exchange me-chanism, enhanced by the higher degree of covalence in the MneO bonds near the Fermi level between thespin-upMn-egorbitals and the O-porbitals.
dc.format.extent7 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec708709
dc.identifier.issn0927-0256
dc.identifier.urihttps://hdl.handle.net/2445/175827
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1016/j.commatsci.2020.109575
dc.relation.ispartofComputational Materials Science, 2020, vol. 177, p. 109575
dc.relation.urihttps://doi.org/10.1016/j.commatsci.2020.109575
dc.rightscc-by-nc-nd (c) Elsevier B.V., 2020
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationFerromagnetisme
dc.subject.classificationEstructura electrònica
dc.subject.classificationTeoria del funcional de densitat
dc.subject.otherFerromagnetism
dc.subject.otherElectronic structure
dc.subject.otherDensity functionals
dc.titleEffect of La3+/Sr2+ ordering on the magnetic properties of La2/3Sr1/3MnO3 by first principles calculations
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/acceptedVersion

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