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Поле DC | Значение | Язык |
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dc.contributor.author | Skornyakov, S. L. | en |
dc.contributor.author | Anisimov, V. I. | en |
dc.contributor.author | Leonov, I. | en |
dc.date.accessioned | 2021-08-31T15:06:33Z | - |
dc.date.available | 2021-08-31T15:06:33Z | - |
dc.date.issued | 2021 | - |
dc.identifier.citation | Skornyakov 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.issn | 24699950 | - |
dc.identifier.other | Final | 2 |
dc.identifier.other | All Open Access, Green | 3 |
dc.identifier.other | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85104483302&doi=10.1103%2fPhysRevB.103.155115&partnerID=40&md5=6c68652cfcca37ad1683803487bf7f97 | |
dc.identifier.other | http://arxiv.org/pdf/2101.03776 | m |
dc.identifier.uri | http://elar.urfu.ru/handle/10995/102951 | - |
dc.description.abstract | We 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.sponsorship | The 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.mimetype | application/pdf | en |
dc.language.iso | en | en |
dc.publisher | American Physical Society | en |
dc.relation | info:eu-repo/grantAgreement/RSF//19-12-00012 | en |
dc.rights | info:eu-repo/semantics/openAccess | en |
dc.source | Phys. Rev. B | 2 |
dc.source | Physical Review B | en |
dc.subject | COPPER | en |
dc.subject | DENSITY FUNCTIONAL THEORY | en |
dc.subject | ELECTRON CORRELATIONS | en |
dc.subject | ELECTRON-ELECTRON INTERACTIONS | en |
dc.subject | ELECTRONIC STRUCTURE | en |
dc.subject | ELECTRONS | en |
dc.subject | ENERGY GAP | en |
dc.subject | HEAVY IONS | en |
dc.subject | IRON | en |
dc.subject | MAGNETIC PROPERTIES | en |
dc.subject | MEAN FIELD THEORY | en |
dc.subject | METAL INSULATOR BOUNDARIES | en |
dc.subject | METAL INSULATOR TRANSITION | en |
dc.subject | MOTT INSULATORS | en |
dc.subject | SEMICONDUCTOR INSULATOR BOUNDARIES | en |
dc.subject | SODIUM COMPOUNDS | en |
dc.subject | DYNAMICAL MEAN-FIELD THEORY | en |
dc.subject | ELECTRON-ELECTRON CORRELATION | en |
dc.subject | LOCAL POTENTIALS | en |
dc.subject | MULTIORBITAL HUBBARD MODELS | en |
dc.subject | QUASIPARTICLE EFFECTIVE MASS | en |
dc.subject | REALISTIC BANDS | en |
dc.subject | SELECTIVE LOCALIZATIONS | en |
dc.subject | SPECTRAL PROPERTIES | en |
dc.subject | IRON COMPOUNDS | en |
dc.title | Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs | en |
dc.type | Article | en |
dc.type | info:eu-repo/semantics/article | en |
dc.type | info:eu-repo/semantics/publishedVersion | en |
dc.identifier.rsi | 46022463 | - |
dc.identifier.doi | 10.1103/PhysRevB.103.155115 | - |
dc.identifier.scopus | 85104483302 | - |
local.contributor.employee | Skornyakov, 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.employee | Anisimov, 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.employee | Leonov, 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.issue | 15 | - |
local.volume | 103 | - |
dc.identifier.wos | 000646755600001 | - |
local.contributor.department | M. N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620137, Russian Federation | |
local.contributor.department | Ural Federal University, Yekaterinburg, 620002, Russian Federation | |
local.identifier.pure | 21869712 | - |
local.identifier.pure | 54de23ed-f678-4767-9a2c-8d6cc185d09e | uuid |
local.description.order | 155115 | - |
local.identifier.eid | 2-s2.0-85104483302 | - |
local.fund.rsf | 19-12-00012 | - |
local.identifier.wos | WOS:000646755600001 | - |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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