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Coupling of Hubbard fermions with phonons in La2 CuO4: A combined study using density-functional theory and the generalized tight-binding method / E. I. Shneyder [et al.] // J. Alloys Compd. - 2015. - Vol. 648. - P. 258-264, DOI 10.1016/j.jallcom.2015.05.150. - Cited References: 60. - We acknowledge the stimulating discussions with V.V. Val'kov, D.M. Dzebisashvilly, M.M. Korshunov and I.S. Sandalov. E.I.S. and S.G.O. are thankful to the Russian Science Foundation (project No. 14-12-00061) for the support of the research given in Sections 2, 6 and 7. E.E.K. and I.A.N. are thankful to the State Contract No. 0389-2014-0001 and RFBR grant No. 14-02-00065 for the support of the research given in Section 5. Financial support of the research given in Sections 3 and 4 by the Austrian Federal Government (in particular from Bundesministerium fur Verkehr, Innovation und Technologie and Bundesministerium fur Wissenschaft, Forschung und Wirtschaft) represented by Osterreichische Forschungsforderungsgesellschaft mbH and the Styrian and the Tyrolean Provincial Government, represented by Steirische Wirtschaftsforderungsgesellschaft mbH and Standortagentur Tirol, within the framework of the COMET Funding Programme is gratefully acknowledged by C.D. and J.S. . - ISSN 0925-8388

РУБ Chemistry, Physical + Materials Science, Multidisciplinary + Metallurgy & Metallurgical Engineering
Рубрики:
MEAN-FIELD THEORY
   LINEAR-RESPONSE THEORY
   CUPRATE SUPERCONDUCTORS
   ELECTRONIC-STRUCTURE
   CORRELATED SYSTEMS
   LATTICE-DYNAMICS
   BAND-STRUCTURE
   LA2CUO4
   MODEL
   LA2-XSRXCUO4
Кл.слова (ненормированные):
High-temperature superconductivity -- Electron-phonon coupling -- Density-functional theory -- Generalized tight-binding approach
Аннотация: We present results for the electron-phonon interaction of the Γ-point phonons in the tetragonal high-temperature phase of La2 CuO4 obtained from a hybrid scheme, combining density-functional theory (DFT) with the generalized tight-binding approach. As a starting point, eigenfrequencies and eigenvectors for the Γ-point phonons are determined from DFT within the frozen phonon approach utilizing the augmented plane wave + local orbitals method. The so obtained characteristics of electron-phonon coupling are converted into parameters of the generalized tight-binding method. This approach is a version of cluster perturbation theory and takes the strong on-site electron correlations into account. The obtained parameters describe the interaction of phonons with Hubbard fermions which form quasiparticle bands in strongly correlated electron systems. As a result, it is found that the Γ-point phonons with the strongest electron-phonon interaction are the A2u modes (236 cm-1, 131 cm-1 and 476 cm-1). Finally it is shown, that the single-electron spectral-weight redistribution between different Hubbard fermion quasiparticles results in a suppression of electron-phonon interaction which is strongest for the triplet Hubbard band with z oriented copper and oxygen electrons. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
Kirensky Institute of Physics SB RAS, Akademgorodok 50, Bld. 38, Krasnoyarsk, Russian Federation
Reshetnev Siberian State Aerospace University, Krasnoyarsk, Russian Federation
Materials Center Leoben Forschung GmbH, Rosegger-Stra?e 18, Leoben, Austria
Institute of Electrophysics UB RAS, Amundsena Str. 106, Yekaterinburg, Russian Federation
Physics Department and IRIS Adlershof, Humboldt-Universita¨t zu Berlin, Zum Großen Windkanal 6, Berlin, Germany

Доп.точки доступа:
Shneyder, E. I.; Шнейдер, Елена Игоревна; Spitaler, J.; Kokorina, E. E.; Nekrasov, I. A.; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Draxl, C.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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    Crossover large polaron - small polaron in the HTSC cuprates / I. A. Makarov [и др.] // V Междунар. конф. "Фундамент. пробл. высокотемп. сверхпров-ти" (ФПС'2015) : сборник расширенных тезисов . - М. : ФИАН, 2015. - Библиогр.: 3 назв.
   Перевод заглавия: Кроссовер большой полярон - малый полярон в ВТСП купратах

Материалы конференции

Доп.точки доступа:
Makarov, I. A.; Макаров, Илья Анатольевич; Shneyder, E. I.; Шнейдер, Елена Игоревна; Kozlov, P. A.; Козлов, Пётр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; "Фундаментальные проблемы высокотемпературной сверхпроводимости", Международная конференция(5 ; 2015 ; окт. ; 5-9 ; Малаховка, Моск. обл.); Российская академия наук ; Физический институт им. П.Н. Лебедева РАН; Научный совет по физике конденсированного состояния РАН; Научный совет по физике низких температур РАН
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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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Dependence of the critical temperature of high-temperature superconductors on the hoppings and spin correlations between Cu02-planes / I. A. Makarov, S. G. Ovchinnikov, E. I. Shneyder // Strongly Correlated Electronic Systems 2011 (SCES 2011) : Proceeding. - 2011

Доп.точки доступа:
Makarov, I. A.; Макаров, Илья Анатольевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Shneyder, E. I.; Шнейдер, Елена Игоревна; "Strongly Correlated Electronic Systems", Conf.(2011 ; 29th Aug. 3rd September ; Cambridge, UK)
}
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    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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    Dudarev, A. V.
    Lang-Firsov transformation in the generalized tight-binding method / A. V. Dudarev, E. I. Shneyder // J. Sib. Fed. Univ. Math. Phys. - 2023. - Vol. 16, Is. 6. - P780-785 ; Журн. СФУ. Матем. и физ. - Cited References: 9 . - ISSN 1997-1397. - ISSN 2313-6022
   Перевод заглавия: Преобразование Ланга-Фирсова в обобщенном методе сильной связи
Кл.слова (ненормированные):
Lang–Firsov transformation -- polaron and bipolaron crossover -- pd-model -- преобразование Ланга и Фирсова -- кроссовер поляронов и биполяронов -- pd-модель
Аннотация: The effects of strong electron-phonon interaction in a realistic model of a system with strong Coulomb correlations are analyzed using the Lang and Firsov transformation. It is shown that polaronic and bipolaronic transformations, widely discussed in the literature and associated with a smooth or sharp transitions in the properties of charge carriers when the strength of the electron-phonon coupling changes, determine the switching of the system between the regimes of correlated carriers, polarons or bipolarons. These transitions are controlled by the local electron-phonon interaction of the Holstein type. At the same time, the non local electron-lattice contribution associated with the modulation of the hopping integral plays a major role in the crossover of the polaron and bipolaron regimes in the limit of strong electron correlations.
В настоящей работе с помощью преобразования Ланга и Фирсова анализируются эффекты сильного электрон-фононного взаимодействия в реалистичной модели системы с сильными кулоновскими корреляциями. Показано, что широко обсуждаемые в литературе поляронные и биполяронные трансформации, связанные с плавным или резким изменением свойств носителей заряда при изменении силы электрон-фононной связи, определяют переключение системы между режимами коррелированных носителей, поляронов или биполяронов. При этом существенную роль в кроссовере поляронного и биполяронного режимов в пределе сильных электронных корреляций играет нелокальный электрон-фононный вклад, связанный с модуляцией интеграла перескока между различными орбиталями.

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Держатели документа:
Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Shneyder, E. I.; Шнейдер, Елена Игоревна

}
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Effect of CuO2 lattice strain on the electronic structure and properties of high-Tc cuprate family / I. A. Makarov [et al.] // J. Supercond. Novel Magn. - 2019. - Vol. 32, Is. 7. - P. 1927-1935, DOI 10.1007/s10948-018-4936-9. - Cited References: 51. - We thank the Presidium RAS program No.12 “Fundamental problems of high temperature superconductivity” for the financial support under the project 0356-2018-0063. The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science according to the research project:“Features of electron-phonon coupling in high-temperature superconductors with strong electronic correlations” No. 18-42-240017. This work was done under the State contract (FASO) No. 0389-2014-0001 and supported in part by RFBR grants No. 17-02-00015 and 18-02-00281. . - ISSN 1557-1939
Кл.слова (ненормированные):
Cuprate superconductors -- CuO2 lattice strain -- Strong electronic correlations -- Hubbard model -- Electronic structure -- Lifshitz transitions
Аннотация: Doping and strain dependences of the electronic structure of the CuO6-octahedra layer within LDA+GTB method in the frameworks of six-band p-d model are calculated. Band structure and Fermi surface of the quasiparticle excitations in the effective Hubbard model are characterized by inhomogeneous distribution of the k-dependent spectral weight. Doping results in reconstruction of the band structure, redistribution of the spectral weight over dispersion surface, and reconstruction of Fermi surface from small hole pockets in the underdoped region to large hole contour in the overdoped region through two quantum phase transitions (QPT). Strain increasing leads to displacement of the valence and conductivity bands, bandwidths decreasing, and shift of the concentrations corresponding to QPTs. Strain dependences of the antiferromagnetic exchange coupling and DOS at the Fermi level determining superconducting temperature Tc are obtained. Effective exchange coupling in the equation for Tc demonstrates monotonic strain dependence.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Institute for Electrophysics, Russian Academy of Sciences, Ural Branch, Ekaterinburg, 620016, Russian Federation
Rome International Center for Materials Science Superstripes (RICMASS), Roma, 00185, Italy
CNR-IC, Istituto di Cristallografia, Monterotondo, Roma, 00015, Italy
National Research Nuclear University, MEPhI, Moscow, 115409, Russian Federation

Доп.точки доступа:
Makarov, I. A.; Макаров, Илья Анатольевич; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Shneyder, E. I.; Шнейдер, Елена Игоревна; Nekrasov, I. A.; Slobodchikov, A. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Bianconi, A.
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Effect of Lifshitz quantum phase transitions on the normal and superconducting states in cuprates [Text] / S. G. Ovchinnikov, M. M. Korshunov, E. I. Shneyder // Bogolyubov Kiev Conference "Modern Problems of Theoretical and Mathematical Physics". - 2009. - P27

Доп.точки доступа:
Ovchinnikov, S.G.; Korshunov, M.M.; Shneyder, E.I.; "Modern Problems of Theoretical and Mathematical Physics", Bogolyubov Kiev Conference(2009 ; SEP ; 15-18 ; Kiev)
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Effect of Lifshitz quantum phase transitions on the normal and superconducting states in cuprates [Text] / S. G. Ovchinnikov, M. M. Korshunov, E. I. Shneyder // International Conference "Functional Materials" (ICFM-09) : book of abstracts : October 5-10, Ukraine, Crimea, Partenit. - 2009. - P10

Доп.точки доступа:
Ovchinnikov, S.G.; Korshunov, M.M.; Shneyder, E.I.; "Functional Materials", International Conference(4 ; 2009 ; OCT ; Partenit, Crimea, Ukraine)
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10.

Effect of short antiferromagnetic correlations on the normal and superconducting properties in copper oxides / S. G. Ovchinnikov, M. M. Korshunov, E. I. Shneyder // Diffusion and Defect Data Pt.B: Solid State Phenomena. - 2011. - Vol. 168-169. - P561-566, DOI 10.4028/www.scientific.net/SSP.168-169.561 . - ISSN 1012-0394
Кл.слова (ненормированные):
high temperature superconductivity -- short range antiferromagnetic order -- strong electron correlations -- antiferromagnetic materials -- antiferromagnetism -- copper oxides -- electron correlations -- electron density measurement -- antiferromagnetism -- electron correlations -- ab initio -- antiferromagnetic correlations -- cuprates -- high-t -- high-temperature superconductivity -- hubbard -- low energies -- multiband model -- short range antiferromagnetic order -- strong electron correlations -- superconducting properties -- t-j models -- antiferromagnetic orderings -- superconductivity -- copper oxides -- high temperature superconductivity
Аннотация: The abnormal "normal" state and origin of high temperature superconductivity in cuprates are still not clear [1-2]. The strong electron correlations (SEC) are known to be one of the main difficulties for the theory of high- Tc cuprates. The conventional LDA (local density approximation) approach to the band structure fails in the regime of SEC. Various realistic multiband models of a CuO2 layer at low energy result in the effective Hubbard or t - J models [3-7]. The hybrid LDA+GTB scheme [8] generates the low-energy effective t - t? - t? - J* model with all parameters calculated ab initio.

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Держатели документа:
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Reshetnev Siberian Aerospace University, Krasnoyarsk, 660014, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Department of Physics, University of Florida, Gainesville, FL 32611, United States

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Korshunov, M. M.; Коршунов, Максим Михайлович; Shneyder, E. I.; Шнейдер, Елена Игоревна
}
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