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dc.contributor.authorSkornyakov, S. L.en
dc.contributor.authorAnisimov, V. I.en
dc.contributor.authorLeonov, I.en
dc.date.accessioned2021-08-31T15:06:33Z-
dc.date.available2021-08-31T15:06:33Z-
dc.date.issued2021-
dc.identifier.citationSkornyakov S. L. Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs / S. L. Skornyakov, V. I. Anisimov, I. Leonov. — DOI 10.1103/PhysRevB.103.155115 // Physical Review B. — 2021. — Vol. 103. — Iss. 15. — 155115.en
dc.identifier.issn24699950-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85104483302&doi=10.1103%2fPhysRevB.103.155115&partnerID=40&md5=6c68652cfcca37ad1683803487bf7f97
dc.identifier.otherhttp://arxiv.org/pdf/2101.03776m
dc.identifier.urihttp://elar.urfu.ru/handle/10995/102951-
dc.description.abstractWe study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an effective multiorbital Hubbard model with a realistic band structure of NaFeAs in which Cu-doping was modeled within a rigid band approximation and compute the evolution of the spectral properties, orbital-selective electronic mass renormalizations, and magnetic properties of NaFeAs on doping with Cu. In addition, we perform fully charge self-consistent DFT+DMFT calculations for the long-range antiferromagnetically ordered Na(Fe,Cu)As with Cu x=0.5 with a real-space ordering of Fe and Cu ions. Our results reveal a crucial importance of strong electron-electron correlations and local potential difference between the Cu and Fe ions for understanding the k-resolved spectra of Na(Fe,Cu)As. On Cu-doping, we observe a strong orbital-selective localization of the Fe 3d states accompanied by a large renormalization of the Fe xy and xz/yz orbitals. Na(Fe,Cu)As exhibits bad-metal behavior associated with a coherence-to-incoherence crossover of the Fe 3d electronic states and local moments formation near a Mott metal-insulator transition (MIT). For heavily doped NaFeAs with Cu x∼0.5 we obtain a Mott insulator with a band gap of ∼0.3 eV which is characterized by divergence of the quasiparticle effective mass of the Fe xy states. In contrast to this, the quasiparticle weights of the Fe xz/yz and e states remain finite at the MIT. The MIT occurs via an orbital-selective Mott phase to appear at Cu x≃0.375 with the Fe xy states being Mott localized. We propose the possible importance of Fe/Cu disorder to explain the magnetic properties of Cu-doped NaFeAs. © 2021 American Physical Society.en
dc.description.sponsorshipThe DMFT model calculations of NaFeAs were supported by the state assignment of Minobrnauki of Russia (theme “Electron” No. AAAA-A18-118020190098-5). The electronic structure calculations and magnetic properties analysis of were supported by the Russian Science Foundation (Project No. 19-12-00012).en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relationinfo:eu-repo/grantAgreement/RSF//19-12-00012en
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourcePhys. Rev. B2
dc.sourcePhysical Review Ben
dc.subjectCOPPERen
dc.subjectDENSITY FUNCTIONAL THEORYen
dc.subjectELECTRON CORRELATIONSen
dc.subjectELECTRON-ELECTRON INTERACTIONSen
dc.subjectELECTRONIC STRUCTUREen
dc.subjectELECTRONSen
dc.subjectENERGY GAPen
dc.subjectHEAVY IONSen
dc.subjectIRONen
dc.subjectMAGNETIC PROPERTIESen
dc.subjectMEAN FIELD THEORYen
dc.subjectMETAL INSULATOR BOUNDARIESen
dc.subjectMETAL INSULATOR TRANSITIONen
dc.subjectMOTT INSULATORSen
dc.subjectSEMICONDUCTOR INSULATOR BOUNDARIESen
dc.subjectSODIUM COMPOUNDSen
dc.subjectDYNAMICAL MEAN-FIELD THEORYen
dc.subjectELECTRON-ELECTRON CORRELATIONen
dc.subjectLOCAL POTENTIALSen
dc.subjectMULTIORBITAL HUBBARD MODELSen
dc.subjectQUASIPARTICLE EFFECTIVE MASSen
dc.subjectREALISTIC BANDSen
dc.subjectSELECTIVE LOCALIZATIONSen
dc.subjectSPECTRAL PROPERTIESen
dc.subjectIRON COMPOUNDSen
dc.titleOrbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAsen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.rsi46022463-
dc.identifier.doi10.1103/PhysRevB.103.155115-
dc.identifier.scopus85104483302-
local.contributor.employeeSkornyakov, S.L., M. N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620137, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeAnisimov, V.I., M. N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620137, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeLeonov, I., M. N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620137, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.issue15-
local.volume103-
dc.identifier.wos000646755600001-
local.contributor.departmentM. N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620137, Russian Federation
local.contributor.departmentUral Federal University, Yekaterinburg, 620002, Russian Federation
local.identifier.pure21869712-
local.identifier.pure54de23ed-f678-4767-9a2c-8d6cc185d09euuid
local.description.order155115-
local.identifier.eid2-s2.0-85104483302-
local.fund.rsf19-12-00012-
local.identifier.wosWOS:000646755600001-
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