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dc.contributor.authorBelozerov, A. S.en
dc.contributor.authorKatanin, A. A.en
dc.contributor.authorAnisimov, V. I.en
dc.date.accessioned2022-10-19T05:20:15Z-
dc.date.available2022-10-19T05:20:15Z-
dc.date.issued2022-
dc.identifier.citationBelozerov A. S. Coulomb correlations and magnetic properties of L10 FeCo: A DFT+DMFT study / A. S. Belozerov, A. A. Katanin, V. I. Anisimov // Physical Review Materials. — 2022. — Vol. 6. — Iss. 5. — 55004.en
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85130613241&doi=10.1103%2fPhysRevMaterials.6.055004&partnerID=40&md5=fc69518d226b168f3037c94401cceb7dlink
dc.identifier.urihttp://elar.urfu.ru/handle/10995/117896-
dc.description.abstractWe consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L10 structure) being a promising candidate for rare-earth-free permanent magnets. We employ a state-of-the-art method combining density functional and dynamical mean-field theory. According to our results, the predicted Curie temperature reduces with increase of lattice parameter ratio c/a and reaches nearly 850 K at c/a=1.22. For all considered c/a from 1 to 2, we find well-localized magnetic moments on Fe sites, which are formed due to strong correlations originating from Hund's coupling. At the same time, magnetism of Co sites is more itinerant with a much less lifetime of local magnetic moments. However, these short-lived local moments are also formed due to Hund's exchange. Electronic states at Fe sites are characterized by a nonquasiparticle form of self-energies, while the ones for Co sites are found to have a Fermi-liquid-like shape with quasiparticle mass enhancement factor m∗/m∼1.4, corresponding to moderately correlated metal. The strong electron correlations on Fe sites leading to Hund's metal behavior can be explained by peculiarities of the density of states, which has pronounced peaks near the Fermi level, while weaker many-body effects on Co sites can be caused by stronger deviation from half-filling of their 3d states. The obtained momentum dependence of magnetic susceptibility suggests that the ferromagnetic ordering is the most favorable one except for the near vicinity of the fcc structure and the magnetic exchange is expected to be of RKKY type. © 2022 American Physical Society.en
dc.description.sponsorshipMinistry of Education and Science of the Russian Federation, Minobrnauka: AAAA-A18-118020190098-5; Russian Science Foundation, RSF: 19-72-30043en
dc.description.sponsorshipThe DMFT calculations were supported by the Russian Science Foundation (Project No. 19-72-30043). The DFT calculations were supported by the Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. AAAA-A18-118020190098-5).en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.relationinfo:eu-repo/grantAgreement/RSF//19-72-30043en
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourcePhysical Review Materialsen
dc.subjectBINARY ALLOYSen
dc.subjectCOBALTen
dc.subjectCOBALT ALLOYSen
dc.subjectFERMI LIQUIDSen
dc.subjectIRONen
dc.subjectIRON ALLOYSen
dc.subjectMAGNETIC MOMENTSen
dc.subjectMAGNETIC SUSCEPTIBILITYen
dc.subjectMEAN FIELD THEORYen
dc.subjectRARE EARTHSen
dc.subjectCOULOMB CORRELATIONSen
dc.subjectDENSITY FUNCTIONALSen
dc.subjectDYNAMICAL MEAN-FIELD THEORYen
dc.subjectELECTRONIC CORRELATION EFFECTSen
dc.subjectFE SITESen
dc.subjectFE-CO ALLOYen
dc.subjectL10 STRUCTUREen
dc.subjectLATTICE-PARAMETER RATIOen
dc.subjectRARE EARTH FREE PERMANENT MAGNETSen
dc.subjectSTATE-OF-THE-ART METHODSen
dc.subjectDENSITY FUNCTIONAL THEORYen
dc.titleCoulomb correlations and magnetic properties of L10 FeCo: A DFT+DMFT studyen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1103/PhysRevMaterials.6.055004-
dc.identifier.scopus85130613241-
local.contributor.employeeBelozerov, A.S., M. N. Miheev Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620108, Russian Federationen
local.contributor.employeeKatanin, A.A., M. N. Miheev Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620108, Russian Federation, Center for Photonics and 2D Materials, Moscow Institute of Physics and Technology, Dolgoprudny, 141701, Russian Federation, Skolkovo Institute of Science and Technology, Moscow, 121205, Russian Federationen
local.contributor.employeeAnisimov, V.I., M. N. Miheev Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620108, Russian Federation, Skolkovo Institute of Science and Technology, Moscow, 121205, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federationen
local.issue5-
local.volume6-
dc.identifier.wos000800674300002-
local.contributor.departmentM. N. Miheev Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620108, Russian Federationen
local.contributor.departmentCenter for Photonics and 2D Materials, Moscow Institute of Physics and Technology, Dolgoprudny, 141701, Russian Federationen
local.contributor.departmentSkolkovo Institute of Science and Technology, Moscow, 121205, Russian Federationen
local.contributor.departmentUral Federal University, Yekaterinburg, 620002, Russian Federationen
local.identifier.pure30534835-
local.description.order55004-
local.identifier.eid2-s2.0-85130613241-
local.fund.rsf19-72-30043-
local.identifier.wosWOS:000800674300002-
local.identifier.pmid24759953-
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