Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102077
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dc.contributor.authorBelozerov, A. S.en
dc.contributor.authorKatanin, A. A.en
dc.contributor.authorAnisimov, V. I.en
dc.date.accessioned2021-08-31T15:01:41Z-
dc.date.available2021-08-31T15:01:41Z-
dc.date.issued2017-
dc.identifier.citationBelozerov A. S. Momentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell dynamical mean-field theory calculations / A. S. Belozerov, A. A. Katanin, V. I. Anisimov. — DOI 10.1103/PhysRevB.96.075108 // Physical Review B. — 2017. — Vol. 96. — Iss. 7. — 075108.en
dc.identifier.issn24699950-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85028999666&doi=10.1103%2fPhysRevB.96.075108&partnerID=40&md5=1b2d1d5a3a25159d6bf7d1c0e92346ba
dc.identifier.otherhttp://arxiv.org/pdf/1705.05296m
dc.identifier.urihttp://hdl.handle.net/10995/102077-
dc.description.abstractWe analyze the momentum and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By considering a general derivation of the orbital-resolved effective model for spin degrees of freedom for Hund's metals, we relate momentum-dependent susceptibilities in the paramagnetic phase to the magnetic exchange. We then calculate nonuniform orbital-resolved susceptibilities at high-symmetry wave vectors by constructing appropriate supercells in the DMFT approach. Extracting the irreducible parts of susceptibilities with respect to Hund's exchange interaction, we determine the corresponding orbital-resolved exchange interactions, which are then interpolated to the whole Brillouin zone. Using the spherical model we estimate the temperature dependence of the resulting exchange between local moments. © 2017 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.titleMomentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell dynamical mean-field theory calculationsen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1103/PhysRevB.96.075108-
dc.identifier.scopus85028999666-
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.employeeKatanin, A.A., 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.issue7-
local.volume96-
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.pure2036237-
local.description.order075108-
local.identifier.eid2-s2.0-85028999666-
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