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Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles

dc.creatorVelásquez E.A.
dc.creatorMazo-Zuluaga J.
dc.creatorTangarife E.
dc.creatorMejía-López J.
dc.date2020
dc.date.accessioned2021-02-05T14:58:48Z
dc.date.available2021-02-05T14:58:48Z
dc.identifier.issn21967350
dc.identifier.urihttp://hdl.handle.net/11407/6022
dc.descriptionIn this study, the power of first-principles methods along with molecular dynamics and atomistic Monte Carlo simulations is employed to elucidate the effects of the structural relaxation on the exchange bias (EB) behavior of FeF2/Fe core/shell nanoparticles. The effects of the crystalline phase are also explored by studying the EB features on the related nanoparticles modeled through simple cubic, body centered cubic, and face centered cubic systems. The results indicate that effects of both structural relaxation and crystalline phase on the EB phenomenon are crucial. Noticeable differences are found in the quantitative and qualitative results, as well as in conclusions from studies which, for the sake of simplicity, have used simple cubic crystalline structures for modeling the sample of study instead of its own crystalline model. To compare these results with experimental systems, hysteresis behaviors under field cooling procedures and for a sample made up by a particle diameter distribution D = 4.3 ± 0.7 nm, which is easily affordable at present, are presented. In that sense, this study raises a warning about the conclusions derived from previous works, and offers a suggestion to pay close attention to both the crystalline model and the structural relaxation of the nanoparticle systems exhibiting EB effects. © 2020 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.language.isoeng
dc.publisherWiley-VCH Verlag
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85087915466&doi=10.1002%2fadmi.202000862&partnerID=40&md5=9430f18b65e6dd4d7e1036e1185cc836
dc.sourceAdvanced Materials Interfaces
dc.subjectcharge optimized many-body potentialspa
dc.subjectexchange biasspa
dc.subjectFeF2/Fe core/shell nanoparticlesspa
dc.subjectinterface and surface structural relaxationspa
dc.subjectMonte Carlospa
dc.subjectmultiscaling methodologyspa
dc.titleStructural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.identifier.doi10.1002/admi.202000862
dc.subject.keywordCooling systemseng
dc.subject.keywordMolecular dynamicseng
dc.subject.keywordMonte Carlo methodseng
dc.subject.keywordStructural relaxationeng
dc.subject.keywordBody-centered cubiceng
dc.subject.keywordCore/shell nanoparticleseng
dc.subject.keywordCrystalline phaseeng
dc.subject.keywordExperimental systemeng
dc.subject.keywordFace-centered cubiceng
dc.subject.keywordFirst principles methodeng
dc.subject.keywordHysteresis behavioreng
dc.subject.keywordNanoparticle systemseng
dc.subject.keywordNanoparticleseng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.affiliationVelásquez, E.A., Grupo Matbiom, Facultad de Ciencias Básicas, Universidad de Medellín, Cra. 87 30-65, Medellín, Colombia
dc.affiliationMazo-Zuluaga, J., Grupo de Instrumentación Científica y Microelectrónica, Grupo de Estado Sólido, IF-FCEN, Universidad de Antioquia UdeA, Cl. 70 52-21, Medellín, Colombia
dc.affiliationTangarife, E., Centro de Nanotecnología Aplicada, Facultad de Ciencias, Universidad Mayor, San Pio X 2422, Santiago, Chile
dc.affiliationMejía-López, J., Facultad de Física, Centro de Investigación en Nanotecnología y Materiales Avanzados CIEN-UC, Pontificia Universidad Católica de Chile, CEDENNA, Av. Vicuña Mackenna 4860, Santiago, Chile
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