Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102481
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dc.contributor.authorStreltsov, S. V.en
dc.contributor.authorPchelkina, Z. V.en
dc.contributor.authorKhomskii, D. I.en
dc.contributor.authorSkorikov, N. A.en
dc.contributor.authorAnokhin, A. O.en
dc.contributor.authorShvachko, Y. N.en
dc.contributor.authorKorotin, M. A.en
dc.contributor.authorAnisimov, V. I.en
dc.contributor.authorUstinov, V. V.en
dc.date.accessioned2021-08-31T15:03:48Z-
dc.date.available2021-08-31T15:03:48Z-
dc.date.issued2014-
dc.identifier.citationNature of the ferromagnetic ground state in the Mn 4 molecular magnet / S. V. Streltsov, Z. V. Pchelkina, D. I. Khomskii, et al. — DOI 10.1103/PhysRevB.89.014427 // Physical Review B - Condensed Matter and Materials Physics. — 2014. — Vol. 89. — Iss. 1. — 014427.en
dc.identifier.issn10980121-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84895197126&doi=10.1103%2fPhysRevB.89.014427&partnerID=40&md5=fac2d6a402122efb5c81ce4437fa3fe0
dc.identifier.otherhttp://arxiv.org/pdf/1312.6390m
dc.identifier.urihttp://hdl.handle.net/10995/102481-
dc.description.abstractUsing ab initio band-structure and model calculations, we studied magnetic properties of one of the Mn4 molecular magnets [Mn4(hmp)6], where two types of the Mn ions exist: Mn3+ and Mn2+. The direct calculation of the exchange constants in the GGA+U approximation shows that in contrast to a common belief, the strongest exchange coupling is not between two Mn 3+ ions (Jbb), but along two out of four exchange paths connecting Mn3+ and Mn2+ ions (Jwb). Within the perturbation theory, we performed the microscopic analysis of different contributions to the exchange constants, which allows us to establish the mechanism for the largest ferromagnetic exchange. In the presence of the charge order, the lowest in energy virtual excitations, contributing to the superexchange, will not be those across the Hubbard gap ∼U, but will be those between the Mn3+ and Mn4+ ions, which cost much smaller energy V Together with strong Hund's rule coupling and specific orbital order, this leads to large ferromagnetic exchange interaction for two out of four Mn2+-Mn 3+ pairs. © 2014 American Physical Society.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourcePhys. Rev. B Condens. Matter Mater. Phys.2
dc.sourcePhysical Review B - Condensed Matter and Materials Physicsen
dc.titleNature of the ferromagnetic ground state in the Mn 4 molecular magneten
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1103/PhysRevB.89.014427-
dc.identifier.scopus84895197126-
local.contributor.employeeStreltsov, S.V., Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation
local.contributor.employeePchelkina, Z.V., Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation, Ural Federal University, Mira St. 19, 620002 Ekaterinburg, Russian Federation
local.contributor.employeeKhomskii, D.I., II. Physikalisches Institut, Universität zu Köln, Zulpicher Strae 77, D-50937 Köln, Germany
local.contributor.employeeSkorikov, N.A., Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation
local.contributor.employeeAnokhin, A.O., Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation
local.contributor.employeeShvachko, Y.N., Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation
local.contributor.employeeKorotin, M.A., Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation
local.contributor.employeeAnisimov, V.I., Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation, Ural Federal University, Mira St. 19, 620002 Ekaterinburg, Russian Federation
local.contributor.employeeUstinov, V.V., Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation
local.issue1-
local.volume89-
local.contributor.departmentInstitute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russian Federation
local.contributor.departmentUral Federal University, Mira St. 19, 620002 Ekaterinburg, Russian Federation
local.contributor.departmentII. Physikalisches Institut, Universität zu Köln, Zulpicher Strae 77, D-50937 Köln, Germany
local.identifier.pure336133-
local.identifier.pure79d8d43e-f23a-49c6-b098-e13391e82feauuid
local.description.order014427-
local.identifier.eid2-s2.0-84895197126-
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