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dc.contributor.authorMazurenko, V. V.en
dc.contributor.authorShorikov, A. O.en
dc.contributor.authorLukoyanov, A. V.en
dc.contributor.authorKharlov, K.en
dc.contributor.authorGorelov, E.en
dc.contributor.authorLichtenstein, A. I.en
dc.contributor.authorAnisimov, V. I.en
dc.date.accessioned2022-05-12T08:18:10Z-
dc.date.available2022-05-12T08:18:10Z-
dc.date.issued2010-
dc.identifier.citationMetal-Insulator Transitions and Magnetism in Correlated Band Insulators: FeSi and Fe1-x CoxSi / V. V. Mazurenko, A. O. Shorikov, A. V. Lukoyanov et al. // Physical Review B - Condensed Matter and Materials Physics. — 2010. — Vol. 81. — Iss. 12. — 125131.en
dc.identifier.issn1098-0121-
dc.identifier.otherAll Open Access, Green3
dc.identifier.urihttp://elar.urfu.ru/handle/10995/111463-
dc.description.abstractThe LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe1-x Cox Si. Having compared different models, we conclude that a correlated band insulator scenario in contrast to Kondo insulator model agrees well with FeSi band structure and experimental data. Coulomb correlation effects lead to band narrowing of the states near the Fermi level with mass renormalization parameter m *≈.2 in agreement with the results of angle-resolved photoemission spectroscopy. Temperature dependence of spectral functions and magnetic susceptibility calculated in DMFT reproduces transition from nonmagnetic semiconductor to metal with local magnetic moments observed experimentally. Cobalt doping leads to ferromagnetism that has itinerant nature and can be successfully described by the LDA+DMFT method. © 2010 The American Physical Society.en
dc.description.sponsorshipThe hospitality of the Institute of Theoretical Physics of Hamburg University (Grant No. SFB 668) and the Institute of Theoretical Physics of ETH-Zurich is gratefully acknowledged. We would like to thank T. M. Rice, M. Sigrist, A. Läuchli, Y. Yamashita, D. van der Marel, and I. Solovyev for helpful discussions, and Y. O. Kvashnin for his assistance with Wannier function analysis. This work is supported by the grant program of President of Russian Federation under Grant No. MK-1162.2009.2, by the scientific program “Development of scientific potential of universities” under Grant No. N 2.1.1/779, by the scientific program of the Russian Federal Agency of Science and Innovation under Grant No. N 02.740.11.0217, President of Russian Federation fund for support for scientific schools under Grants No. NSH 1941.2008.2, No. RFFI 07-02-00041, and No. RFFI-09-02-00431a, grants of the Ural Division of the Russian Academy of Sciences N7 and N28. The calculations were performed on the computer cluster of “University Center of Parallel Computing” of USTU-UPI.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourcePhys. Rev. B Condens. Matter Mater. Phys.2
dc.sourcePhysical Review B - Condensed Matter and Materials Physicsen
dc.titleMetal-Insulator Transitions and Magnetism in Correlated Band Insulators: FeSi and Fe1-x CoxSien
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/submittedVersionen
dc.identifier.scopus77955129349-
local.contributor.employeeMazurenko, V.V., Theoretical Physics and Applied Mathematics Department, Urals State Technical University, Mira Street 19, 620002 Ekaterinburg, Russian Federation; Shorikov, A.O., Theoretical Physics and Applied Mathematics Department, Urals State Technical University, Mira Street 19, 620002 Ekaterinburg, Russian Federation, Institute of Metal Physics, Russian Academy of Sciences, 620219 Ekaterinburg GSP-170, Russian Federation; Lukoyanov, A.V., Theoretical Physics and Applied Mathematics Department, Urals State Technical University, Mira Street 19, 620002 Ekaterinburg, Russian Federation, Institute of Metal Physics, Russian Academy of Sciences, 620219 Ekaterinburg GSP-170, Russian Federation; Kharlov, K., Theoretical Physics and Applied Mathematics Department, Urals State Technical University, Mira Street 19, 620002 Ekaterinburg, Russian Federation; Gorelov, E., Institut für Festkörperforschung, Institute for Advanced Simulation, Forschungzentrum Jülich, 52425 Jülich, Germany; Lichtenstein, A.I., Institute of Theoretical Physics, University of Hamburg, Jungiusstrasse 9, 20355 Hamburg, Germany; Anisimov, V.I., Theoretical Physics and Applied Mathematics Department, Urals State Technical University, Mira Street 19, 620002 Ekaterinburg, Russian Federation, Institute of Metal Physics, Russian Academy of Sciences, 620219 Ekaterinburg GSP-170, Russian Federationen
local.issue12-
local.volume81-
dc.identifier.wos000276248900068-
local.contributor.departmentTheoretical Physics and Applied Mathematics Department, Urals State Technical University, Mira Street 19, 620002 Ekaterinburg, Russian Federation; Institute of Metal Physics, Russian Academy of Sciences, 620219 Ekaterinburg GSP-170, Russian Federation; Institut für Festkörperforschung, Institute for Advanced Simulation, Forschungzentrum Jülich, 52425 Jülich, Germany; Institute of Theoretical Physics, University of Hamburg, Jungiusstrasse 9, 20355 Hamburg, Germanyen
local.identifier.pure8263581-
local.description.order125131-
local.identifier.eid2-s2.0-77955129349-
local.fund.rffi07-02-00041-
local.fund.rffi09-02-00431-
local.identifier.wosWOS:000276248900068-
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