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Please use this identifier to cite or link to this item: http://elar.urfu.ru/handle/10995/89963
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dc.contributor.authorShorikov, A. O.en
dc.contributor.authorSkornyakov, S. L.en
dc.contributor.authorAnisimov, V. I.en
dc.contributor.authorStreltsov, S. V.en
dc.contributor.authorPoteryaev, A. I.en
dc.date.accessioned2020-09-29T09:45:25Z-
dc.date.available2020-09-29T09:45:25Z-
dc.date.issued2020-
dc.identifier.citationInfluence of molecular orbitals on magnetic properties of FeO2HX / A. O. Shorikov, S. L. Skornyakov, V. I. Anisimov, S. V. Streltsov, et al. . — DOI 10.3390/molecules25092211 // Molecules. — 2020. — Vol. 9. — Iss. 25. — 2211.en
dc.identifier.issn1420-3049-
dc.identifier.otherhttps://www.mdpi.com/1420-3049/25/9/2211/pdfpdf
dc.identifier.other1good_DOI
dc.identifier.otherad801dfb-bfdd-4712-9ace-efbf51009d78pure_uuid
dc.identifier.otherhttp://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85084500247m
dc.identifier.urihttp://elar.urfu.ru/handle/10995/89963-
dc.description.abstractRecent discoveries of various novel iron oxides and hydrides, which become stable at very high pressure and temperature, are extremely important for geoscience. In this paper, we report the results of an investigation on the electronic structure and magnetic properties of the hydride FeO2Hx, using density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations. An increase in the hydrogen concentration resulted in the destruction of dimeric oxygen pairs and, hence, a specific band structure of FeO2 with strongly hybridized Fe-t2g-O-pz anti-bonding molecular orbitals, which led to a metallic state with the Fe ions at nearly 3+. Increasing the H concentration resulted in effective mass enhancement growth which indicated an increase in the magnetic moment localization. The calculated static momentum-resolved spin susceptibility demonstrated that an incommensurate antiferromagnetic (AFM) order was expected for FeO2, whereas strong ferromagnetic (FM) fluctuations were observed for FeO2H. © 2020 by the authors.en
dc.description.sponsorshipRussian Science Foundation, RSF: 19-72-30043en
dc.description.sponsorshipFunding: The DFT+DMFT calculations were supported by the Russian Science Foundation (Project No. 19-72-30043). The calculations of static momentum-resolved spin susceptibility were performed within the state assignment of Minobrnauki of Russia (theme “Quantum” No. AAAA-A18-118020190095-4), act 11 contract 02.A03.21.00006 and project RFBR 20-32-70019.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherMDPI AGen
dc.relationinfo:eu-repo/grantAgreement/RSF//19-72-30043en
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.rightscc-byother
dc.sourceMoleculesen
dc.subjectDFT+DMFTen
dc.subjectDMFTen
dc.subjectHIGH PRESSUREen
dc.subjectIRON DIOXIDEen
dc.subjectMAGNETISMen
dc.titleInfluence of molecular orbitals on magnetic properties of FeO2HXen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.3390/molecules25092211-
dc.identifier.scopus85084500247-
local.affiliationM.N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, Ekaterinburg, 620108, Russian Federationen
local.affiliationTheoretical Physics and Applied Mathematics Department, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federationen
local.affiliationSkolkovo Institute of Science and Technology, 3 Nobel Street, Moscow, 143026, Russian Federationen
local.contributor.employeeShorikov, A.O., M.N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, Ekaterinburg, 620108, Russian Federation, Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation, Skolkovo Institute of Science and Technology, 3 Nobel Street, Moscow, 143026, Russian Federationru
local.contributor.employeeSkornyakov, S.L., M.N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, Ekaterinburg, 620108, Russian Federation, Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation, Skolkovo Institute of Science and Technology, 3 Nobel Street, Moscow, 143026, Russian Federationru
local.contributor.employeeAnisimov, V.I., M.N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, Ekaterinburg, 620108, Russian Federation, Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation, Skolkovo Institute of Science and Technology, 3 Nobel Street, Moscow, 143026, Russian Federationru
local.contributor.employeeStreltsov, S.V., M.N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, Ekaterinburg, 620108, Russian Federation, Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federationru
local.contributor.employeePoteryaev, A.I., M.N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, Ekaterinburg, 620108, Russian Federation, Skolkovo Institute of Science and Technology, 3 Nobel Street, Moscow, 143026, Russian Federationru
local.issue25-
local.volume9-
dc.identifier.wos000535695900207-
local.identifier.pure12911990-
local.description.order2211-
local.identifier.eid2-s2.0-85084500247-
local.fund.rsf19-72-30043-
local.identifier.wosWOS:000535695900207-
Appears in Collections:Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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