Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102108
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dc.contributor.authorUshakov, A. V.en
dc.contributor.authorShorikov, A. O.en
dc.contributor.authorAnisimov, V. I.en
dc.contributor.authorBaranov, N. V.en
dc.contributor.authorStreltsov, S. V.en
dc.date.accessioned2021-08-31T15:01:50Z-
dc.date.available2021-08-31T15:01:50Z-
dc.date.issued2017-
dc.identifier.citationSuppression of magnetism under pressure in FeS: A DFT+DMFT study / A. V. Ushakov, A. O. Shorikov, V. I. Anisimov, et al. — DOI 10.1103/PhysRevB.95.205116 // Physical Review B. — 2017. — Vol. 95. — Iss. 20. — 205116.en
dc.identifier.issn24699950-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85023198089&doi=10.1103%2fPhysRevB.95.205116&partnerID=40&md5=a9f01f61ab0223865d1b625126de2043
dc.identifier.otherhttp://arxiv.org/pdf/1608.02360m
dc.identifier.urihttp://hdl.handle.net/10995/102108-
dc.description.abstractWe investigate the evolution of the magnetic properties in FeS under pressure and show that these cannot be explained solely in terms of the spin-state transition from a high to low spin state due to an increase of the crystal field. Using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT), our calculations show that at normal conditions the Fe2+ ions are in the 3d6 high-spin (S=2) state, with some admixture of a 3d7L (S=3/2) configuration, where L stands for the ligand hole. Suppressing the magnetic moment by uniform compression is related to a substantial increase in electron delocalization and occupation of several lower spin configurations. The electronic configuration of Fe ions cannot be characterized by a single ionic state, but only by a mixture of the 3d7L,3d8L2, and 3d9L3 configurations at pressures ∼7.5GPa. The local spin-spin correlation function shows well-defined local magnetic moment, corresponding to a large lifetime in the high spin state at normal conditions. Under pressure FeS demonstrates a transition to a mixed state with small lifetimes in each of the spin configurations. © 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.titleSuppression of magnetism under pressure in FeS: A DFT+DMFT studyen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1103/PhysRevB.95.205116-
dc.identifier.scopus85023198089-
local.contributor.employeeUshakov, A.V., M.N. Miheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Ekaterinburg, 620137, Russian Federation
local.contributor.employeeShorikov, A.O., M.N. Miheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Ekaterinburg, 620137, Russian Federation, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation
local.contributor.employeeAnisimov, V.I., M.N. Miheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Ekaterinburg, 620137, Russian Federation
local.contributor.employeeBaranov, N.V., M.N. Miheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Ekaterinburg, 620137, Russian Federation, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation
local.contributor.employeeStreltsov, S.V., M.N. Miheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Ekaterinburg, 620137, Russian Federation, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation
local.issue20-
local.volume95-
local.contributor.departmentM.N. Miheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Ekaterinburg, 620137, Russian Federation
local.contributor.departmentUral Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation
local.identifier.pure1811777-
local.description.order205116-
local.identifier.eid2-s2.0-85023198089-
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