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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shneyder E. I., Spitaler J., Kokorina E. E., Nekrasov I. A., Gavrichkov V. A., Draxl C., Ovchinnikov S. G.
Заглавие : Coupling of Hubbard fermions with phonons in La2 CuO4: A combined study using density-functional theory and the generalized tight-binding method
Место публикации : J. Alloys Compd.: Elsevier, 2015. - Vol. 648. - P.258-264. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2015.05.150
Примечания : 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.
Предметные рубрики: MEAN-FIELD THEORY
LINEAR-RESPONSE THEORY
CUPRATE SUPERCONDUCTORS
ELECTRONIC-STRUCTURE
CORRELATED SYSTEMS
LATTICE-DYNAMICS
BAND-STRUCTURE
LA2CUO4
MODEL
LA2-XSRXCUO4
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Makarov I. A., Shneyder E. I., Kozlov P. A., Ovchinnikov S. G.
Заглавие : Crossover large polaron - small polaron in the HTSC cuprates
Коллективы : "Фундаментальные проблемы высокотемпературной сверхпроводимости", Международная конференция, Российская академия наук , Физический институт им. П.Н. Лебедева РАН, Научный совет по физике конденсированного состояния РАН, Научный совет по физике низких температур РАН
Место публикации : V Междунар. конф. "Фундамент. пробл. высокотемп. сверхпров-ти" (ФПС'2015): сборник расширенных тезисов . - М.: ФИАН, 2015
Примечания : Библиогр.: 3 назв.
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Вид документа : Статья из журнала
Шифр издания : Physics, Applied/C94
Автор(ы) : Korshunov M. M., Ovchinnikov S. G., Shneyder E. I., Gavrichkov V. A., Orlov Yu.S., Nekrasov I. A., Pchelkina Z. V.
Заглавие : Cuprates, manganites and cobaltites: Multielectron approach to the band structure
Место публикации : Mod. Phys. Lett. B: WORLD SCIENTIFIC PUBL CO PTE LTD, 2012. - Vol. 26, Is. 24. - Ст.1230016. - ISSN 0217-9849, DOI 10.1142/S0217984912300165
Примечания : 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.
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Makarov I. A., Ovchinnikov S. G., Shneyder E. I.
Заглавие : Dependence of the critical temperature of high-temperature superconductors on the hoppings and spin correlations between Cu02-planes
Коллективы : "Strongly Correlated Electronic Systems", Conf.
Место публикации : Strongly Correlated Electronic Systems 2011 (SCES 2011): Proceeding. - 2011
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Shneyder E. I., Korshunov M. M., Makarov I. A.
Заглавие : Doping dependent band structure and pairing in strongly correlated electron systems of high-Tc cuprates
Коллективы : International symposium on strong nonlinear vibronic and electronic interactions in solids
Место публикации : V International symposium on strong nonlinear vibronic and electronic interactions in solids: program, book of abstracts . - 2015. - Ст.O18. - P.28
Примечания : Библиогр.: 1 назв.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Dudarev A. V., Shneyder E. I.
Заглавие : Lang-Firsov transformation in the generalized tight-binding method
Колич.характеристики :6 с
Место публикации : J. Sib. Fed. Univ. Math. Phys. - 2023. - Vol. 16, Is. 6. - С. 780-785. - ISSN 19971397 (ISSN); Журн. СФУ. Матем. и физ. - ISSN 23136022 (eISSN)
Примечания : Cited References: 9
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Makarov I. A., Gavrichkov V. A., Shneyder E. I., Nekrasov I. A., Slobodchikov A. A., Ovchinnikov S. G., Bianconi A.
Заглавие : Effect of CuO2 lattice strain on the electronic structure and properties of high-Tc cuprate family
Место публикации : J. Supercond. Novel Magn. - 2019. - Vol. 32, Is. 7. - P.1927-1935. - ISSN 15571939 (ISSN) , DOI 10.1007/s10948-018-4936-9
Примечания : 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.
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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S.G., Korshunov M.M., Shneyder E.I.
Заглавие : Effect of Lifshitz quantum phase transitions on the normal and superconducting states in cuprates
Коллективы : "Modern Problems of Theoretical and Mathematical Physics", Bogolyubov Kiev Conference
Место публикации : Bogolyubov Kiev Conference "Modern Problems of Theoretical and Mathematical Physics". - 2009. - С. 27
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S.G., Korshunov M.M., Shneyder E.I.
Заглавие : Effect of Lifshitz quantum phase transitions on the normal and superconducting states in cuprates
Коллективы : "Functional Materials", International Conference
Место публикации : International Conference "Functional Materials" (ICFM-09): book of abstracts : October 5-10, Ukraine, Crimea, Partenit. - 2009. - С. 10
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Korshunov M. M., Shneyder E. I.
Заглавие : Effect of short antiferromagnetic correlations on the normal and superconducting properties in copper oxides
Место публикации : Diffusion and Defect Data Pt.B: Solid State Phenomena: Trans Tech Publications Ltd, 2011. - Vol. 168-169. - С. 561-566. - ISSN 10120394 (ISSN); 9783037850213 (ISBN), DOI 10.4028/www.scientific.net/SSP.168-169.561
Ключевые слова (''Своб.индексиров.''): 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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