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Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part / L. V. Begunovich, E. A. Kovaleva, M. M. Korshunov, V. F. Shabanov // J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст. 115454, DOI 10.1016/j.jphotochem.2023.115454. - Cited References: 42. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 20.10.2023) . - ISSN 1010-6030. - ISSN 1873-2666
Кл.слова (ненормированные):
Photosynthesis -- LH2 -- Light harvesting -- Rhodoblastus acidophilus -- Bacteriochlorophyll -- DFT -- DFTB -- Optical spectra
Аннотация: We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.

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Держатели документа:
Federal Research Center KSC SB RAS, Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia

Доп.точки доступа:
Begunovich, L. V.; Kovaleva, E. A.; Korshunov, M. M.; Коршунов, Максим Михайлович; Shabanov, V. F.; Шабанов, Василий Филиппович
}
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Anisotropic quasiparticle lifetimes in Fe-based superconductors / A. F. Kemper [et al.] // Phys. Rev. B. - 2011. - Vol. 83, Is. 18. - Ст. 184516, DOI 10.1103/PhysRevB.83.184516. - Cited References: 43. - We thank O. Dolgov, R. Hackl, D. Maslov, I. Mazin, B. Muschler, V. Mishra, and J. Schmalian for useful discussions. A. F. K. and T. P. D. thank the Walther MeiBner Institut for their hospitality. A. F. K., M. M. K., and P. J. H. acknowledge support from DOE Grant No. DE-FG02-05ER46236. M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presidium of RAS program "Quantum physics of condensed matter" N5.7, FCP Scientific and Research-and-Educational Personnel of Innovative Russia for 2009-2013 (GK P891), and President of Russia (Grant No. MK-1683.2010.2). A. F. K. and T. P. D. acknowledge support from DOE Grant No. DE-AC02-76SF00515. H.-P. C. and J.N.F. acknowledge DOE/BES Grant No. DE-FG02-02ER45995. . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC RAMAN-SCATTERING
Аннотация: We study the dynamical quasiparticle scattering by spin and charge fluctuations in Fe-based pnictides within a five-orbital model with on-site interactions. The leading contribution to the scattering rate is calculated from the second-order diagrams with the polarization operator calculated in the random-phase approximation. We find one-particle scattering rates which are highly anisotropic on each Fermi surface sheet due to the momentum dependence of the spin susceptibility and the multiorbital composition of each Fermi pocket. This fact, combined with the anisotropy of the effective mass, produces disparity between electrons and holes in conductivity, the Hall coefficient, and the Raman initial slope, in qualitative agreement with experimental data.

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Держатели документа:
[Kemper, A. F.
Devereaux, T. P.
Hirschfeld, P. J.] Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA
[Kemper, A. F.
Devereaux, T. P.
Hirschfeld, P. J.] Stanford Univ, Geballe Lab Adv Mat, Stanford, CA 94305 USA
[Kemper, A. F.
Korshunov, M. M.
Fry, J. N.
Cheng, H-P.
Hirschfeld, P. J.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA
[Korshunov, M. M.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Stanford Institute for Materials and Energy Science, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, United States
Geballe Laboratory for Advanced Materials, Stanford University, Stanford, CA 94305, United States
Department of Physics, University of Florida, Gainesville, FL 32611, United States
L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kemper, A. F.; Korshunov, M. M.; Коршунов, Максим Михайлович; Devereaux, T. P.; Fry, J. N.; Cheng, H. P.; Hirschfeld, P. J.
}
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Anomalous in-plane electronic scattering in charge ordered Na 0.41CoO 2•0.6H 2O / G. X. Cao [et al.] // Phys. Rev. Lett. - 2012. - Vol. 108, Is. 23. - Ст. 236401, DOI 10.1103/PhysRevLett.108.236401. - Cited References: 41. - We thank H. Habermeier, D. Mandrus, B. C. Sales, I. Eremin, I. I. Mazin, and P. J. Hirschfeld for useful discussions. G. Cao acknowledges support from NSFC (No. 10804068, 10774097). M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presisium of RAS program "Quantum physics of condensed matter" N5.7, Integration Grant of SBRAS-UrBRAS N40, and Russian FCP (GK 16.740.12.0731), and The Dynasty Foundation and ICFPM. Work at ORNL was supported by the Department of Energy, BES, Materials Science and Engineering Division. . - ISSN 0031-9007

РУБ Physics, Multidisciplinary
Рубрики:
SUPERCONDUCTIVITY
   TRIPLET
   FLUCTUATIONS
   IONS
Аннотация: We report electronic transport measurements on high quality floating zone grown NaxCoO2 and Na0.41CoO2·0.6H2O single crystals. We find an in-plane electronic scattering minimum near 11 K and a clear charge ordering at approximately 50 K. The electronic and magnetic properties in hydrated and nonhydrated Na0.41CoO2 samples are similar at higher temperature, but evolve in markedly different ways below ∼50 K, where a strong ferromagnetic tendency is observed in the hydrated sample. Model calculations show the relationship of this tendency to the structure of the Fermi surface. The results, particularly the clear differences between the hydrated and nonhydrated material show a substantially enhanced ferromagnetic tendency upon hydration. Implications for superconductivity are discussed.

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Держатели документа:
[Cao, Guixin
Gao, Yuze
Le Tacon, Mathieu
Lin, Chengtian] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany
[Cao, Guixin] Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China
[Cao, Guixin] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA
[Korshunov, Maxim M.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA
[Korshunov, Maxim M.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Korshunov, Maxim M.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Singh, David J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

Доп.точки доступа:
Cao, G. X.; Korshunov, M. M.; Коршунов, Максим Михайлович; Gao, Y. Z.; Le Tacon, M.; Singh, D. J.; Lin, C. T.
}
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Application of the new LDA plus GTB method for the band structure calculation of n-type cuprates / M. M. Korshunov [et al.] // Physica B. - 2006. - Vol. 378-80: International Conference on Strongly Correlated Electron Systems (SECES 05) (JUL 26-30, 2005, Vienna, AUSTRIA). - P. 459-460, DOI 10.1016/j.physb.2006.01.340. - Cited References: 11 . - ISSN 0921-4526

РУБ Physics, Condensed Matter
Рубрики:
SUPERCONDUCTIVITY
PARAMETERS
DENSITY
Кл.слова (ненормированные):
strongly correlated electron systems -- superconductivity -- n-type cuprates -- n-type cuprates -- Strongly correlated electron systems -- Superconductivity -- Electronic structure -- Hamiltonians -- Mathematical models -- Oxide superconductors -- Perturbation techniques -- Intercluster hopping -- N-type cuprates -- Strongly correlated electron systems -- Band structure
Аннотация: A novel hybrid scheme is proposed and applied for band structure calculations of undoped n-type cuprate Nd2CuO4. The ab initio LDA calculation is used to obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within this model is calculated by the generalized tight-binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster with perturbation treatment of the intercluster hopping and interactions. For Nd2CuO4, this scheme results in charge transfer insulator with value of the gap and band dispersion in agreement to the experimental data. (c) 2006 Elsevier B.V. All rights reserved.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia
ИФ СО РАН
L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
Institute of Metal Physics, Russian Academy, Sciences-Ural Division, GSP-170, 620219 Yekaterinburg, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Nekrasov, I. A.; Pchelkina, Z. V.; Anisimov, V. I.
}
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Article simplicity out of complexity: Band structure for w20o58 superconductor / A. A. Slobodchikov, I. A. Nekrasov, N. S. Pavlov, M. M. Korshunov // Nanomaterials. - 2021. - Vol. 11, Is. 1. - Ст. 97. - P. 1-10, DOI 10.3390/nano11010097. - Cited References: 31. - This work was supported in part by RFBR grants No. 18-02-00281, 20-02-00011 (IAN, NSP, AAS), by RFBR and Government of Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science to the Research Projects “Electronic correlation effects and multiorbital physics in iron-based materials and cuprates” grant No. 19-42-240007 (MMK), and by the Program of Ministry of Education and Science of the Russian Federation No. 2020-1902-01-239. NSP work was also supported in part by the President of Russia grant for young scientists No. MK-1683.2019.2 . - ISSN 2079-4991
Кл.слова (ненормированные):
Band structure -- DFT -- Superconductivity
Аннотация: The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO2.9 that is equivalent to W20O58, is studied within the density functional theory (DFT) in the generalized gradient approximation (GGA). Here we show that despite the extremely complicated structure containing 78 atoms in the unit cell, the low-energy band structure is quite feasible. Fermi level is crossed by no more than 10 bands per one spin projection (and even 9 bands per pseudospin projection when the spin-orbit coupling is considered) originating from the t2g 5d-orbitals of tungsten atoms forming zigzag chains. These bands become occupied because of the specific zigzag octahedra distortions. To demonstrate the role of distortions, we compare band structures of W20O58 with the real crystal structure and with the idealized one. We also propose a basis for a minimal low-energy tight-binding model for W20O58.

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Держатели документа:
Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, Ekaterinburg, 620016, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Slobodchikov, A. A.; Nekrasov, I. A.; Pavlov, N. S.; Korshunov, M. M.; Коршунов, Максим Михайлович
}
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Band structure of tungsten oxide W20O58 with ideal octahedra / M. M. Korshunov, I. A. Nekrasov, N. S. Pavlov, A. A. Slobodchikov // JETP Letters. - 2021. - Vol. 113, Is. 1. - P. 57-60, DOI 10.1134/S0021364021010057. - Cited References: 38. - This work was supported by the Russian Foundation for Basic Research, the Government of Krasnoyarsk Territory, and Krasnoyarsk Regional Fund of Science (project no. 19-42-240007 “Electronic Correlation Effects and Multiorbital Physics in Iron-Based Materials and Cuprates,” M.M.K.), by the Russian Foundation for Basic Research (project nos. 18-02-00281 and 20-02-00011, I.A.N., N.S.P., A.A.S.), and by the of the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (project no. MK-1683.2019.2, N.S.P. and A.A.S.) . - ISSN 0021-3640
Аннотация: The band structure, density of states, and the Fermi surface of a tungsten oxide WO2.9 with idealized crystal structure (ideal octahedra WO6 creating a “square lattice”) is obtained within the density functional theory in the generalized gradient approximation. Because of the oxygen vacancies ordering this system is equivalent to the compound W20O58 (Magneli phase), which has 78 atoms in unit cell. We show that 5d-orbitals of tungsten atoms located immediately around the voids in the zigzag chains of edge-sharing octahedra give the dominant contribution near the Fermi level. These particular tungsten atoms are responsible of low-energy properties of the system.

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Публикация на русском языке Зонная структура оксида вольфрама W20O58 с идеальными октаэдрами [Текст] / М. М. Коршунов, И. А. Некрасов, Н. С. Павлов, А. А. Слободчиков // Письма в ЖЭТФ. - 2021. - Т. 113 Вып. 1. - С. 63-67

Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Institute of Electrophysics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620016, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Nekrasov, I. A.; Pavlov, N. S.; Slobodchikov, A. A.
}
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Begunovich, L. V.
Band structure of organic-ion-intercalated (EMIM)xFeSe superconductor / L. V. Begunovich, M. M. Korshunov // Materials. - 2022. - Vol. 15, Is. 5. - Ст. 1856, DOI 10.3390/ma15051856. - Cited References: 62. - This work was supported in part by Russian Science Foundation (Project 19-73-10015) . - ISSN 1996-1944
Кл.слова (ненормированные):
Band structure -- DFT -- Iron-based superconductors
Аннотация: The band structure and the Fermi surface of the recently discovered superconductor (EMIM)xFeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are formed primarily by Fe-d orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift of the chemical potential. It results in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)xFeSe.

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Держатели документа:
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович
}
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Begunovich, L. V.
Magnetic collapse in Fe3Se4 under high pressure / L. V. Begunovich, M. M. Korshunov, S. G. Ovchinnikov // Materials. - 2022. - Vol. 15, Is. 13. - Ст. 4583, DOI 10.3390/ma15134583. - Cited References: 27. - L.V.B. and S.G.O. acknowledge the support of the Russian Science Foundation (Project 18-12-00022Π). We acknowledge the useful discussions with M.A. Vysotin. L.V.B. would like to thank the Information Technology Center, Novosibirsk State University, for providing access to their supercomputer facilities . - ISSN 1996-1944
Кл.слова (ненормированные):
band structure -- magnetic moment -- DFT -- pressure -- ferrimagnet -- ferromagnet -- iron selenide
Аннотация: Electronic structure and magnetic properties of Fe3Se4 are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are different from ionic values for Fe3+ and Fe2+ and are equal to M1=2.071μB and M2=−2.042μB, making the system ferrimagnetic. The total magnetic moment for the unit cell is 2.135μB. Under isotropic compression, the total magnetic moment decreases non-monotonically and correlates with the non-monotonic dependence of the density of states at the Fermi level N(EF). For 7% compression, the magnetic order changes from the ferrimagnetic to the ferromagnetic. At 14% compression, the magnetic order disappears and the total magnetic moment becomes zero, leaving the system in a paramagnetic state. This compression corresponds to the pressure of 114 GPa. The magnetic ordering changes faster upon application of an isotropic external pressure due to the sizeable anisotropy of the chemical bondings in Fe3Se4. The ferrimagnetic and paramagnetic states occur under pressures of 5.0 and 8.0 GPa, respectively. The system remains in the metallic state for all values of compression.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50/38, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Бегунович, Людмила Витальевна
}
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Chubukov, A. V.
Theory of Raman response of a superconductor with extended s-wave symmetry: Application to the iron pnictides / A. V. Chubukov, I. . Eremin, M. M. Korshunov // Phys. Rev. B. - 2009. - Vol. 79, Is. 22. - Ст. 220501, DOI 10.1103/PhysRevB.79.220501. - Cited References: 48. - We acknowledge useful conversations with G. Blumberg, W. Brenig, H.-Y. Choi, D. V. Efremov, A. Sacuto, M. Vavilov, and A. Vorontsov. A. V. C. acknowledges support from NSF (Contract No. NSF-DMR 0604406). I. E. acknowledges partial support from the Asian-Pacific Center for Theoretical Physics, the Volkswagen Foundation (Contract No. I/82203), and the RMHE Program "Development of scientific potential" (Contract No. N1 2.1.1/298.5). M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127) and RAS program on "Low temperature quantum phenomena." . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
LAYERED SUPERCONDUCTOR
SCATTERING
BA0.6K0.4FE2AS2
Аннотация: We argue that Raman study of Fe-pnictides is a way to unambiguously distinguish between various superconducting gaps proposed for these materials. We show that A(1g) Raman intensity develops a true resonance peak below 2 Delta if the pairing gap has A(1g) symmetry in the folded Brillouin zone (Delta(k=0)=Delta, Delta(pi, pi)=-Delta). No such peak develops for a pure s-wave gap, a d-wave gap, and an extended s-wave gap with Delta(k) =Delta cosk(x)/2cosk(y)/2. We show that the peak remains quite strong for the values of interpocket impurity scattering used to fit NMR data.

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Держатели документа:
[Chubukov, Andrey V.] Univ Wisconsin, Dept Phys, Madison, WI 53706 USA
[Eremin, Ilya
Korshunov, Maxim M.] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[Eremin, Ilya] Tech Univ Carolo Wilhelmina Braunschweig, Inst Math & Theoret Phys, D-38106 Braunschweig, Germany
[Korshunov, Maxim M.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Department of Physics, University of Wisconsin-Madison, Madison, WI 53706, United States
Max-Planck-Institut fur Physik Komplexer Systeme, D-01187 Dresden, Germany
Institute fur Mathematische und Theoretische Physik, TU Braunschweig, D-38106 Braunschweig, Germany
L. V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
Physics Department, Kazan State University, 420008 Kazan, Russian Federation

Доп.точки доступа:
Eremin, I.; Korshunov, M. M.; Коршунов, Максим Михайлович; NSF [DMR 0604406]; Asian-Pacific Center for Theoretical Physics; Volkswagen Foundation [I/82203]; RMHE Program "Development of scientific potential" [N1 2.1.1/298.5]; RFBR [09-02-00127]
}
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10.

Commensurate spin density wave in LaFeAsO: A local probe study / H. H. Klauss [et al.] // Phys. Rev. Lett. - 2008. - Vol. 101, Is. 7. - Ст. 77005, DOI 10.1103/PhysRevLett.101.077005. - Cited References: 28 . - ISSN 0031-9007

РУБ Physics, Multidisciplinary
Рубрики:
LAYERED QUATERNARY COMPOUND
SUPERCONDUCTIVITY
Кл.слова (ненормированные):
Arsenic compounds -- Chlorine compounds -- Ferromagnetism -- Magnetic materials -- Magnetic properties -- Magnetization -- Magnets -- Molybdenum -- Phase transitions -- Spin density waves -- Commensurate spin density wave -- External fields -- Magnetic orders -- Muon spin relaxations -- Order parameter -- Ordered moments -- Probe measurements -- Ssbauer spectroscopy -- Structural phase transition -- Sublattice magnetizations -- Temperature dependences -- Spin dynamics
Аннотация: We present a detailed study on the magnetic order in the undoped mother compound LaFeAsO of the recently discovered Fe-based superconductor LaFeAsO(1-x)F(x). In particular, we present local probe measurements of the magnetic properties of LaFeAsO by means of (57)Fe Mossbauer spectroscopy and muon-spin relaxation in zero external field along with magnetization and resistivity studies. These experiments prove a commensurate static magnetic order with a strongly reduced ordered moment of 0.25(5)mu(B) at the iron site below T(N)=138 K, well separated from a structural phase transition at T(S)=156 K. The temperature dependence of the sublattice magnetization is determined and compared to theory. Using a four-band spin density wave model both, the size of the order parameter and the quick saturation below T(N) are reproduced.

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Держатели документа:
[Klauss, H. -H.] Tech Univ Dresden, Inst Festkorperphys, D-01069 Dresden, Germany
Amato, A.] Paul Scherrer Inst, Lab Muon Spin Spect, CH-5232 Villigen, Switzerland
Buechner, B.] Leibniz Inst Festkorper & Weskstoffforsch IFW, D-01171 Dresden, Germany
Kraken, M.] Tech Univ Carolo Wilhelmina Braunschweig, Inst Phys Kondensierten Mat, D-38106 Braunschweig, Germany
Eremin, I.] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[Korshunov, M. M.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Eremin, I.] Tech Univ Carolo Wilhelmina Braunschweig, Inst Math Phys, D-38106 Braunschweig, Germany
Institut fur Festkorperphysik, TU Dresden, D-01069 Dresden, Germany
Laboratory for Muon-Spin Spectroscopy, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland
Leibniz-Institut fur Festkorper- und Werkstoffforschung (IFW) Dresden, D-01171 Dresden, Germany
Institut fur Physik der Kondensierten Materie, TU Braunschweig, D-38106 Braunschweig, Germany
Max-Planck-Institut fur Physik Komplexer Systeme, D-01187 Dresden, Germany
L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
Institut fur Mathematische Physik, TU Braunschweig, D-38106 Braunschweig, Germany

Доп.точки доступа:
Klauss, H. H.; Luetkens, H.; Klingeler, R.; Hess, C.; Litterst, F. J.; Kraken, M.; Korshunov, M. M.; Коршунов, Максим Михайлович; Eremin, I.; Drechsler, S. L.; Khasanov, R.; Amato, A.; Hamann-Borrero, J. E.; Leps, N.; Kondrat, A.; Behr, G.; Werner, J.; Buchner, B.
}
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11.

Physics, Applied
C94

Cuprates, manganites and cobaltites: Multielectron approach to the band structure / M. M. Korshunov [et al.] // Mod. Phys. Lett. B. - 2012. - Vol. 26, Is. 24. - Ст. 1230016, DOI 10.1142/S0217984912300165. - Cited References: 93. - We are thankful to O. K. Andersen, V. I. Anisimov, A. F. Barabanov, K. I. Kikoin, N. M. Plakida, S. Sakai, A.-M.S. Tremblay, V. V. Val'kov, and R. O. Zaitsev for useful discussions. This work was supported by the Presisium of RAS program Quantum physics of condensed matter N 20.7, Grant "Leading scientific schools of Russia" (NSh 1044-2012.2), RFBR (Grant No. 09-02-00127), Integration Grant of SBRAS-UrBRAS N 44, Grant of President of Russia MK-1683.2010.2, FCP Scientific and Research-and-Educational Personnel of Innovative Russia for 2009-2013 (GK 16.740.12.0731 and GK 16.740.11.0740), and Siberian Federal University (Theme N F-11). M.M.K. and E.I.S. acknowledges support from The Dynasty Foundation and ICFPM. . - ISSN 0217-9849

РУБ Physics, Applied + Physics, Condensed Matter + Physics, Mathematical
Рубрики:
HIGH-TEMPERATURE SUPERCONDUCTORS
   MEAN-FIELD THEORY
   DENSITY-FUNCTIONAL FORMALISM
   CORRELATED ELECTRON-SYSTEMS
   TRANSITION-METAL COMPOUNDS
   SPIN-STATE TRANSITION
   T-J MODEL
   MAGNETIC-PROPERTIES
   COPPER OXIDES
   LaCoO3
Кл.слова (ненормированные):
LDA plus GTB method -- strongly-correlated systems -- band structure
Аннотация: High-T-c superconductors with CuO2 layers, manganites La1-xSrxMnO3 and cobaltites LaCoO3 present several mysteries in their physical properties. Most of them are believed to come from the strongly-correlated nature of these materials. From the theoretical viewpoint, there are many hidden rocks in making the consistent description of the band structure and low-energy physics starting from the Fermi-liquid approach. Here, we discuss the alternative method - multielectron approach to the electronic structure calculations for the Mott insulators - called LDA + GTB (local density approximation + generalized tight-binding) method. Its origin is a straightforward generalization of the Hubbard perturbation theory in the atomic limit and the multiband p - d Hamiltonian with the parameters calculated within LDA. We briefly discuss the method and focus on its applications to cuprates, manganites and cobaltites.

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Держатели документа:
[Korshunov, M. M.
Ovchinnikov, S. G.
Shneyder, E. I.
Gavrichkov, V. A.
Orlov, Yu. S.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Korshunov, M. M.
Ovchinnikov, S. G.
Gavrichkov, V. A.
Orlov, Yu. S.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Shneyder, E. I.] Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Nekrasov, I. A.] Russian Acad Sci, Inst Electrophys, Ekaterinburg 620016, Russia
[Pchelkina, Z. V.] Russian Acad Sci, Inst Met Phys, Ekaterinburg 620219, Russia
L. V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk 660041, Russian Federation
Reshetnev Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation
Institute for Electrophysics, Russian Academy of Sciences, Ekaterinburg 620016, Russian Federation
Institute for Metal Physics, Russian Academy of Sciences, Ekaterinburg 620219, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Shneyder, E. I.; Шнейдер, Елена Игоревна; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Orlov, Yu.S.; Орлов, Юрий Сергеевич; Nekrasov, I. A.; Pchelkina, Z. V.
}
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12.

Decisive proofs of the s± → s++ transition in the temperature dependence of the magnetic penetration depth / V. A. Shestakov, M. M. Korshunov, Y. N. Togushova, O. V. Dolgov // Supercond. Sci. Technol. - 2021. - Vol. 34, Is. 7. - Ст. 075008, DOI 10.1088/1361-6668/abff6f. - Cited References: 40. - We are grateful to D V Efremov, A S Fedorov, S G Ovchinnikov, E I Shneyder, D Torsello, and A N Yaresko for useful discussions. This work was supported in part by the Russian Foundation for Basic Research (RFBR) Grant No. 19-32-90109 and by RFBR and Government of Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science to the Research Projects 'Electronic correlation effects and multiorbital physics in iron-based materials and cuprates' Grant No. 19-42-240007. . - ISSN 0953-2048. - ISSN 1361-6668

РУБ Physics, Applied + Physics, Condensed Matter
Рубрики:
ORDER-PARAMETER
   IMPURITIES
   SUPERCONDUCTORS
   STATES
   MODEL
Кл.слова (ненормированные):
unconventional superconductors -- iron pnictides -- iron chalcogenides -- impurity scattering -- penetration depth
Аннотация: One of the features of the unconventional s± state in iron-based superconductors is possibility to transform to the s++ state with the increase of the nonmagnetic disorder. Detection of such a transition would prove the existence of the s± state. Here we study the temperature dependence of the London magnetic penetration depth within the two-band model for the s± and s++ superconductors. By solving Eliashberg equations accounting for the spin-fluctuation mediated pairing and nonmagnetic impurities in the T-matrix approximation, we have derived a set of specific signatures of the s± → s++ transition: (1) sharp change in the behavior of the penetration depth λL as a function of the impurity scattering rate at low temperatures; (2) before the transition, the slope of ΔλL(T) = λL(T) - λL(0) increases as a function of temperature, and after the transition this value decreases; (3) the sharp jump in the inverse square of the penetration depth as a function of the impurity scattering rate, λL-2(Γa), at the transition; (4) change from the single-gap behavior in the vicinity of the transition to the two-gap behavior upon increase of the impurity scattering rate in the superfluid density ρs(T).

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Держатели документа:
RAS, Fed Res Ctr KSC SB, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
RAS, PN Lebedev Phys Inst, Moscow 119991, Russia.
Donostia Int Phys Ctr, San Sebastian 20018, Spain.

Доп.точки доступа:
Shestakov, V. A.; Шестаков, Вадим Андреевич; Korshunov, M. M.; Коршунов, Максим Михайлович; Togushova, Yu. N.; Тогушова Ю. Н.; Dolgov, O., V; Russian Foundation for Basic Research (RFBR)Russian Foundation for Basic Research (RFBR) [19-32-90109]; RFBRRussian Foundation for Basic Research (RFBR); Government of Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science to the Research Projects 'Electronic correlation effects and multiorbital physics in iron-based materials and cuprates' [19-42-240007]
}
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13.

    Details of the disorder-induced transition between s± and s++ states in the two-band model for Fe-based superconductors / V. A. Shestakov [et al.] // Supercond. Sci. Technol. - 2018. - Vol. 31, Is. 3. - Ст. 034001, DOI 10.1088/1361-6668/aaa501. - Cited References:62. - We are grateful to P D Grigor'ev and M V Sadovskii for useful discussions. This work was supported in part by the Russian Foundation for Basic Research (grant 16-02-00098) and Government Support of the Leading Scientific Schools of the Russian Federation (NSh-7559.2016.2). MMK and VAS acknowledge the support of the 'BASIS' Foundation for Development of Theoretical Physics and Mathematics. . - ISSN 0953-2048. - ISSN 1361-6668
   Перевод заглавия: Детали вызванного беспорядком перехода между s± и s++ состояниями в двузонной модели сверхпроводников на основе железа

РУБ Physics, Applied + Physics, Condensed Matter
Рубрики:
IRON-BASED SUPERCONDUCTORS
HIGH-TEMPERATURE SUPERCONDUCTIVITY
PAIRING
Кл.слова (ненормированные):
unconventional superconductors -- iron pnictides -- iron chalcogenides -- impurity scattering
Аннотация: IIrradiation of superconductors with different particles is one of many ways to investigate the effects of disorder. Here we study the disorder-induced transition between s ± and s ++ states in the two-band model for Fe-based superconductors with nonmagnetic impurities. Specifically, we investigate the important question of whether the superconducting gaps during the transition change smoothly or abruptly. We show that the behavior can be of either type and is controlled by the ratio of intraband to interband impurity scattering potentials, and by a parameter σ, that represents scattering strength and ranges from zero (Born approximation) to one (unitary limit). For the pure interband scattering potential and the scattering strength σ ≲ 0.11, the s ± → s ++ transition is accompanied by steep changes in the gaps, while for larger values of σ, the gaps change smoothly. The behavior of the gaps is characterized by steep changes at low temperatures, T˂ 0.1Tc0 with Tc0 being the critical temperature in the clean limit, otherwise it changes gradually. The critical temperature Tc is always a smooth function of the scattering rate in spite of the steep changes in the behavior of the gaps.

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Держатели документа:
RAS, Fed Res Ctr KSC SB, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Leibniz Inst Festkorper & Werkstoffforsch, D-01069 Dresden, Germany.
Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany.
RAS, PN Lebedev Phys Inst, Moscow 119991, Russia.

Доп.точки доступа:
Shestakov, V. A.; Шестаков, Вадим Андреевич; Korshunov, M. M.; Коршунов, Максим Михайлович; Togushova, Yu.N.; Тогушова Ю. Н.; Efremov, D. V.; Dolgov, O. V.; Russian Foundation for Basic Research [16-02-00098]; Government Support of the Leading Scientific Schools of the Russian Federation [NSh-7559.2016.2]; 'BASIS' Foundation for Development of Theoretical Physics and Mathematics
}
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14.

Disorder-induced transition between s(+/-) and s(++) states in two-band superconductors / D. V. Efremov [et al.] // Phys. Rev. B. - 2011. - Vol. 84, Is. 18. - Ст. 180512, DOI 10.1103/PhysRevB.84.180512. - Cited References: 31. - The authors are grateful to S.-L. Drechsler, P. Fulde, I. I. Mazin, V. Mishra, and D. J. Scalapino for useful discussions. The present work was partially supported by the DFG Priority Programme SPP1458 (D.V.E.), Dutch FOM(A.A.G.), DOEDE-FG02-05ER46236 (P.J.H. and M.M.K.), and RFBR 09-02-00127, Presidium of RAS program N5.7, FCP GK P891, and GK 16.740.12.0731, and President of Russia MK-1683.2010.2 (M.M.K.). P.J.H. and M.M.K. are grateful for the support of the Kavli Institute for Theoretical Physics and the Stanford Institute for Materials & Energy Science during the writing of this work. . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
HIGH-TEMPERATURE SUPERCONDUCTIVITY
IMPURITIES
DENSITY
Аннотация: We have reexamined the problem of disorder in two-band superconductors, and shown, within the framework of the T-matrix approximation, that the suppression of T-c can be described by a single parameter depending on the intraband and interband impurity scattering rates. T-c is shown to be more robust against nonmagnetic impurities than would be predicted in the trivial extension of Abrikosov-Gor'kov theory. We find a disorder-induced transition from the s(+/-) state to a gapless and then to a fully gapped s(++) state, controlled by a single parameter-the sign of the average coupling constant (lambda). We argue that this transition has strong implications for experiments.

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Держатели документа:
[Efremov, D. V.
Dolgov, O. V.] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
[Korshunov, M. M.
Hirschfeld, P. J.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA
[Korshunov, M. M.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Korshunov, M. M.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Golubov, A. A.] Univ Twente, Fac Sci & Technol, NL-7500 AE Enschede, Netherlands
[Golubov, A. A.] Univ Twente, MESA Inst Nanotechnol, NL-7500 AE Enschede, Netherlands
ИФ СО РАН
Max-Planck-Institut fur Festkorperforschung, D-70569 Stuttgart, Germany
Department of Physics, University of Florida, Gainesville, FL 32611, United States
L. V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
Siberian Federal University, Svobodny Prospect 79, 660041 Krasnoyarsk, Russian Federation
Faculty of Science and Technology, MESA+ Institute of Nanotechnology, University of Twente, NL-7500 AE Enschede, Netherlands

Доп.точки доступа:
Efremov, D. V.; Korshunov, M. M.; Коршунов, Максим Михайлович; Dolgov, O. V.; Golubov, A. A.; Hirschfeld, P. J.
}
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15.

Disorder-induced transition between s± and s++ states Fe-based superconductors / M. M. Korshunov [et al.] // International Conference "APS". March Meeting : bulletin of the American Physical Society. - 2012. - Vol. 57, № 1 . - P. 113
Аннотация: The symmetry and structure of the superconducting gap in recently discovered Fe-based materials is one of the main challenges in this exciting new field (see, e.g. P.J. Hirschfeld, M.M. Korshunov, and I.I. Mazin, Rep. Progr. Phys. 2011). We have reexamined the problem of disorder in 2-band superconductors, and shown within the framework of the T-matrix approximation that the suppression of Tc can be described by a single parameter depending on the intra- and interband impurity scattering rates. Tc is shown to be more robust against nonmagnetic impurities than would be predicted in the trivial extension of Abrikosov-Gor'kov theory. We find disorder-induced transition from the s± state to a gapless and then to a fully gapped s++ state, controlled by the sign of the average coupling constant.

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Аннотация

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Efremov, D. V.; Dolgov, O. V.; Golubov, A. A.; Hirschfeld, P. J.; APS March Meeting (2012 ; 27 Feb.-2 March ; Boston, Massachusetts, USA); American Physical Society March Meeting (2012 ; 27 Feb.-2 March ; Boston, Massachusetts, USA); International Conference "APS". March Meeting 2012(Boston, Massachusetts, USA)
}
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16.

Does magnetic scattering always suppress superconducting transition? / O. V. Dolgov [et al.] // VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016) : abstracts / ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk : KIP RAS SB, 2016. - Ст. I2.5. - P. 125. - We acknowledge partial support by RFBR (Grant RFBR 16-02-00098) . - ISBN 978-5-904603-06-9
Кл.слова (ненормированные):
unconventional superconductivity -- impurities, pnictides -- multiband systems

Доп.точки доступа:
Dolgov, O. V.; Korshunov, M. M.; Коршунов, Максим Михайлович; Golubov, A. A.; Efremov, D. V.; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН

Нет сведений об экземплярах }
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17.

Dolgov, O. V.
Temperature-dependent s±↔s++ transitions in multiband Fe-based superconductors with impurities / O. V. Dolgov, V. A. Shestakov, M. M. Korshunov // SNS 2019 Spectroscopies in novel superconductors : Abstract [Program]. - 2019. - Ст. P-Tu-16. - P. 102. - Cited References: 2
Аннотация: We study the dependence of the superconducting gaps on both the disorder and the

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Доп.точки доступа:
Shestakov, V. A.; Шестаков, Вадим Андреевич; Korshunov, M. M.; Коршунов, Максим Михайлович; International Conference on Spectroscopies in Novel Superconductors(2019 ; June ; 16-21 ; Tokyo, Japan)
}
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18.

Dominance of many-body effects over the one-electron mechanism for band structure doping dependence in Nd2-xCexCuO4: the LDA + GTB approach / M. M. Korshunov [et al.] // J. Phys.: Condens. Matter. - 2007. - Vol. 19, Is. 48. - Ст. 486203, DOI 10.1088/0953-8984/19/48/486203. - Cited References: 36 . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
NARROW ENERGY BANDS
   HUBBARD-MODEL
   SUPERCONDUCTORS
   DENSITY
   TEMPERATURE
   ORBITALS
   WAVE
Кл.слова (ненормированные):
Antiferromagnetism -- Band structure -- Correlation methods -- Crystal structure -- Local density approximation -- Superconducting materials -- Electronic correlations -- Fermionic quasiparticles -- Neodymium compounds
Аннотация: In the present work we report band structure calculations for the high-temperature superconductor Nd2-xCexCuO4 in the regime of strong electronic correlations within an LDA + GTB method, which combines the local density approximation (LDA) and the generalized tight-binding method (GTB). The two mechanisms of band structure doping dependence were taken into account. Namely, the one-electron mechanism provided by the doping dependence of the crystal structure, and the many-body mechanism provided by the strong renormalization of the fermionic quasiparticles due to the large on-site Coulomb repulsion. We have shown that, in the antiferromagnetic and in the strongly correlated paramagnetic phases of the underdoped cuprates, the main contribution to the doping evolution of the band structure and Fermi surface comes from the many-body mechanism.

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Держатели документа:
[Korshunov, M. M.
Gavrichkov, V. A.
Ovchinnikov, S. G.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, R-660036 Krasnoyarsk, Russia
[Korshunov, M. M.] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[Nekrasov, I. A.
Kokorina, E. E.] Russian Acad Sci, Inst Electrophys, R-620016 Ekaterinburg, Russia
[Pchelkina, Z. V.] Russian Acad Sci, Inst Met Phys, Ural Div, R-620041 Ekaterinburg, Russia
ИФ СО РАН
L V Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
Max-Planck-Institut fur Physik Komplexer Systeme, D-01187 Dresden, Germany
Institute of Electrophysics, Russian Academy of Sciences, Ural Division, Amundsena 106, 620016 Yekaterinburg, Russian Federation
Institute of Metal Physics, Russian Academy of Sciences-Ural Division, GSP-170, 620041 Yekaterinburg, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Nekrasov, I. A.; Kokorina, E. E.; Pchelkina, Z. V.
}
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19.

    Doping dependent band structure and pairing in strongly correlated electron systems of high-Tc cuprates / S. G. Ovchinnikov [и др.] // V International symposium on strong nonlinear vibronic and electronic interactions in solids : program, book of abstracts . - 2015. - Ст. O18. - P. 28. - Библиогр.: 1 назв.
   Перевод заглавия: Зависящие от допирования зонная структура и спаривание в системах с сильными электронными корреляциями ВТСП купратов

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Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Shneyder, E. I.; Шнейдер, Елена Игоревна; Korshunov, M. M.; Коршунов, Максим Михайлович; Makarov, I. A.; Макаров, Илья Анатольевич; International symposium on strong nonlinear vibronic and electronic interactions in solids(5 ; 2015 ; May ; 1-3 ; Tartu)
}
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20.

Doping-dependent evolution of low-energy excitations and quantum phase transitions within an effective model for high-Tc copper oxides [Text] / M. M. Korshunov, S. G. Ovchinnikov // The European Physical Journal B - Condensed Matter and Complex Systems. - 2007. - Т. 57, № 3. - С. 271-278, DOI 10.1140/epjb/e2007-00179-2 . - ISSN 1434-6028. - ISSN 1434-6036

ГРНТИ

29.19

РИНЦ,
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Держатели документа:
L.V. Kirensky Institute of Physics,Siberian Branch,Russian Academy of Sciences
Max-Planck-Institut fur Physik Komplexer Systeme
Доп.точки доступа:
Korshunov, M. M.; Коршунов Максим Михайлович; Ovchinnikov, S. G.; Овчинников Сергей Геннадьевич
}
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