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dc.creatorRomero-Muñiz, Carloses
dc.creatorLaw, Jia Yanes
dc.creatorMoreno Ramírez, Luis Migueles
dc.creatorDíaz García, Álvaroes
dc.creatorFranco García, Victorinoes
dc.date.accessioned2024-05-08T09:08:26Z
dc.date.available2024-05-08T09:08:26Z
dc.date.issued2023-05-02
dc.identifier.citationRomero-Muñiz, C., Law, J.Y., Moreno Ramírez, L.M., Díaz García, Á. y Franco García, V. (2023). Using a computationally driven screening to enhance magnetocaloric effect of metal monoborides. JPhys Energy, 5 (2), 024021. https://doi.org/10.1088/2515-7655/acce6e.
dc.identifier.issn2515-7655es
dc.identifier.urihttps://hdl.handle.net/11441/157865
dc.description.abstractIn most cases, substitution studies that aim to optimize magnetic properties are performed at the magnetic atomic site. However, in the case of MnB, magnetic substitutions at the Mn site significantly decrease the once promising magnetocaloric and magnetic properties. This study employs computationally directed search to optimize the magnetocaloric properties of MnB where partial substitutions of boron atoms (Mn50B50−xSix and Mn50B50−xGex where x = 3.125, 6.25, and 12.5) reveal new compounds with a greater magnetocaloric effect than pure MnB at the same Curie temperature. These new compounds were obtained by arc melting the pure elements and further characterized. The computationally driven screening process is based on density functional theory calculations that do not require large databases of known compounds. This work demonstrates that using simple computational screening procedures to search for new magnetocaloric materials with improved properties can be done quickly, cost-effectively, and while maintaining reliability.es
dc.description.sponsorshipAgencia Estatal de Investigación española AEI/10.13039/501100011033 - PID2019-105720RB-I00es
dc.description.sponsorshipConsejería de Economía, Conocimiento, Empresas y Universidad de la Junta de Andalucía - P18-RT-746es
dc.description.sponsorshipOficina de Investigación Científica de la Fuerza Aérea de los Estados Unidos - FA8655-21-1-7044es
dc.description.sponsorshipHyLICAL- 101101461es
dc.description.sponsorshipPrograma Ramón y Cajal del Ministerio de Ciencia e Innovación de España - RYC2021-031176-Ies
dc.description.sponsorshipEMERGIA 2021 de la Junta de Andalucía EMC21_00418es
dc.formatapplication/pdfes
dc.format.extent11 p.es
dc.language.isoenges
dc.publisherIOP Publishinges
dc.relation.ispartofJPhys Energy, 5 (2), 024021.
dc.rightsAtribución 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectmagnetocaloric effectes
dc.subjectdensity functional theoryes
dc.subjectcomputational screening of materialses
dc.titleUsing a computationally driven screening to enhance magnetocaloric effect of metal monoborideses
dc.typeinfo:eu-repo/semantics/articlees
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Análisis Matemáticoes
dc.relation.projectIDPID2019-105720RB-I00es
dc.relation.projectIDP18-RT-746es
dc.relation.projectIDFA8655-21-1-7044es
dc.relation.projectIDHyLICAL 101101461es
dc.relation.projectIDRYC2021-031176-Ies
dc.relation.projectIDEMERGIA 2021 EMC21_00418es
dc.relation.publisherversionhttps://dx.doi.org/10.1088/2515-7655/acce6ees
dc.identifier.doi10.1088/2515-7655/acce6ees
dc.journaltitleJPhys Energyes
dc.publication.volumen5es
dc.publication.issue2es
dc.publication.initialPage024021es
dc.contributor.funderAgencia Estatal de Investigación. Españaes
dc.contributor.funderJunta de Andalucíaes
dc.contributor.funderAir Force Office of Scientific Research. U. S.es
dc.contributor.funderHyLICAL. U. S.es
dc.contributor.funderMinisterio de Ciencia e Innovación (MICIN). Españaes

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