1. Электронный научный архив УрФУ
  2. 00. Общеуниверситетские коллекции
  3. Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC
Please use this identifier to cite or link to this item: http://elar.urfu.ru/handle/10995/111425
Full metadata record
DC FieldValueLanguage
dc.contributor.authorRybin, N.en
dc.contributor.authorNovoselov, D. Y.en
dc.contributor.authorKorotin, D. M.en
dc.contributor.authorAnisimov, V. I.en
dc.contributor.authorOganov, A. R.en
dc.date.accessioned2022-05-12T08:17:45Z-
dc.date.available2022-05-12T08:17:45Z-
dc.date.issued2021-
dc.identifier.citationNovel Copper Fluoride Analogs of Cuprates / N. Rybin, D. Y. Novoselov, D. M. Korotin et al. // Physical Chemistry Chemical Physics. — 2021. — Vol. 23. — Iss. 30. — P. 15989-15993.en
dc.identifier.issn1463-9076-
dc.identifier.otherAll Open Access, Green3
dc.identifier.urihttp://elar.urfu.ru/handle/10995/111425-
dc.description.abstractOn the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases - Cu2F5and CuF3. Cu2F5comprises two interacting magnetic subsystems with Cu atoms in the oxidation states +2 and +3. CuF3contains magnetic Cu3+ions forming a lattice by antiferromagnetic coupling. We showed that some or all of Cu3+ions can be reduced to Cu2+by electron doping, as in the well-known KCuF3. Significant similarities between the electronic structures calculated in the framework of DFT+Usuggest that doped CuF3and Cu2F5may exhibit high-Tcsuperconductivity with the same mechanism as in cuprates. © the Owner Societies 2021.en
dc.description.sponsorshipThis work was supported by the Russian Science Foundation (Project 19-72-30043). Calculations were performed on Arkuda cluster of Skoltech and Uran cluster of IMM UB RAS. DYN, DMK and VIA thank the Ministry of Science and Higher Education of the Russian Federation (No. AAAA-A18-118020190098-5, topic ‘‘Electron’’).en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen1
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relationinfo:eu-repo/grantAgreement/RSF//19-72-30043en
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourcePhys. Chem. Chem. Phys.2
dc.sourcePhysical Chemistry Chemical Physicsen
dc.subjectCOPPER COMPOUNDSen
dc.subjectCRYSTAL STRUCTUREen
dc.subjectELECTRONIC STRUCTUREen
dc.subjectANTIFERROMAGNETIC COUPLINGen
dc.subjectELECTRON-DOPINGen
dc.subjectEVOLUTIONARY CRYSTAL STRUCTURE PREDICTIONen
dc.subjectF SYSTEMen
dc.subjectFIRST PRINCIPLESen
dc.subjectMAGNETIC SUBSYSTEMSen
dc.subjectOXIDATION STATEen
dc.subjectSTABLE PHASISen
dc.subjectFLUORINE COMPOUNDSen
dc.titleNovel Copper Fluoride Analogs of Cupratesen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/submittedVersionen
dc.identifier.rsi46934046-
dc.identifier.doi10.1039/d1cp00657f-
dc.identifier.scopus85111226863-
local.contributor.employeeRybin, N., Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld. 1, Moscow, 121205, Russian Federation; Novoselov, D.Y., Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld. 1, Moscow, 121205, Russian Federation, M. N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg, 620137, Russian Federation, Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira St., Yekaterinburg, 620002, Russian Federation; Korotin, D.M., Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld. 1, Moscow, 121205, Russian Federation, M. N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg, 620137, Russian Federation; Anisimov, V.I., Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld. 1, Moscow, 121205, Russian Federation, M. N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg, 620137, Russian Federation, Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira St., Yekaterinburg, 620002, Russian Federation; Oganov, A.R., Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld. 1, Moscow, 121205, Russian Federationen
local.description.firstpage15989-
local.description.lastpage15993-
local.issue30-
local.volume23-
dc.identifier.wos000677741400001-
local.contributor.departmentSkolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld. 1, Moscow, 121205, Russian Federation; M. N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg, 620137, Russian Federation; Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira St., Yekaterinburg, 620002, Russian Federationen
local.identifier.pure22977763-
local.identifier.eid2-s2.0-85111226863-
local.fund.rsf19-72-30043-
local.identifier.wosWOS:000677741400001-
local.identifier.pmid34318813-
Appears in Collections:Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

Files in This Item:
File Description SizeFormat 
2-s2.0-85111226863.pdf599,24 kBAdobe PDFView/Open
Show simple item record


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.