Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101950
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dc.contributor.authorKatanin, A. A.en
dc.contributor.authorBelozerov, A. S.en
dc.contributor.authorAnisimov, V. I.en
dc.date.accessioned2021-08-31T15:00:50Z-
dc.date.available2021-08-31T15:00:50Z-
dc.date.issued2018-
dc.identifier.citationKatanin A. A. Magnetic exchange and susceptibilities in fcc iron: A supercell dynamical mean-field theory study / A. A. Katanin, A. S. Belozerov, V. I. Anisimov. — DOI 10.1103/PhysRevB.98.045138 // Physical Review B. — 2018. — Vol. 98. — Iss. 4. — 045138.en
dc.identifier.issn24699950-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85051433271&doi=10.1103%2fPhysRevB.98.045138&partnerID=40&md5=febc302c40ae90576890a4e25c5aed77
dc.identifier.otherhttp://arxiv.org/pdf/1802.07061m
dc.identifier.urihttp://hdl.handle.net/10995/101950-
dc.description.abstractWe study the momentum and temperature dependencies of magnetic susceptibilities and magnetic exchange in paramagnetic fcc iron by a combination of density functional theory and supercell dynamical mean-field theory (DFT+DMFT). We find that in agreement with experimental results the antiferromagnetic correlations with the wave vector close to (0,0,2π) dominate at low temperatures (as was also obtained previously theoretically), while the antiferromagnetic and ferromagnetic correlations closely compete at the temperatures T∼1000 K, where γ-iron exists in nature. Inverse staggered susceptibility has linear temperature dependence at low temperatures, with negative Weiss temperature θstagg≈-340 K; the inverse local susceptibility is also linear at not too low temperatures, showing well formed local moments. Analysis of magnetic exchange shows that the dominant contribution comes from first two coordination spheres. In agreement with the analysis of the susceptibility, the nearest-neighbor exchange is found to be antiferromagnetic at low temperatures, while at temperature of the α-γ structural phase transition its absolute value becomes small, and the system appears on the boundary between the regimes with strongest antiferro- and ferromagnetic correlations. © 2018 American Physical Society.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourcePhys. Rev. B2
dc.sourcePhysical Review Ben
dc.titleMagnetic exchange and susceptibilities in fcc iron: A supercell dynamical mean-field theory studyen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1103/PhysRevB.98.045138-
dc.identifier.scopus85051433271-
local.contributor.employeeKatanin, A.A., M. N. Mikheev Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation
local.contributor.employeeBelozerov, A.S., M. N. Mikheev Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeAnisimov, V.I., M. N. Mikheev Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.issue4-
local.volume98-
local.contributor.departmentM. N. Mikheev Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620137, Russian Federation
local.contributor.departmentUral Federal University, Yekaterinburg, 620002, Russian Federation
local.identifier.pure7665013-
local.description.order045138-
local.identifier.eid2-s2.0-85051433271-
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