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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pchelkina Z. V., Kondakov D. E., Anisimov V. I., Leonov I. V., Gavrichkov V. A. , Ovchinnikov S. G.
Заглавие : Ab initio calculation of the parameters and band structure of the multiband p-d model for La2CuO4
Место публикации : The Physics of Metals and Metallography. - 2006. - Т. 101, №1 suppl. - С. P. - ISSN 0031-918X, DOI 10.1134/S0031918X06130059. - ISSN 1531-8672(eissn)
Примечания : Библиогр.: 9. - Joint Integration Pro gram of the Siberian and Ural Divisions of the Russian Academy of Sciences (no. 22); the RFBR–GFEN (grant no. 03-02-39024); the Russian Foundation for Basic Research (grant nos. 04-02-16096 and 03-02-16124); the Siberian Division of the Russian Academy of Sciences, Strongly Correlated Electron Systems Pro gram; and INTAS (grant no. 01-0654).
Аннотация: In this paper, we proposed ab initio calculation of hopping parameters for La2CuO4. The Wannier function projection procedure of obtaining a small Hamiltonian in real space for different sets of bands of inter est was used. The importance of taking into account Cu and apical Oa pz orbitals is shown. The param eters obtained are used to calculate the band structure of undoped La2CuO4 in the framework of the multiband p–d model in the regime of strong electron correlations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. M., Ovchinnikov S. G., Gavrichkov V. A., Nekrasov I. A., Pchelkina Z. V., Anisimov V. I.
Заглавие : Application of the new LDA plus GTB method for the band structure calculation of n-type cuprates
Разночтения заглавия :авие SCOPUS: Application of the new LDA+GTB method for the band structure calculation of n-type cuprates
Место публикации : Physica B: ELSEVIER SCIENCE BV, 2006. - Vol. 378-80: International Conference on Strongly Correlated Electron Systems (SECES 05) (JUL 26-30, 2005, Vienna, AUSTRIA). - P459-460. - ISSN 0921-4526, DOI 10.1016/j.physb.2006.01.340
Примечания : Cited References: 11
Предметные рубрики: SUPERCONDUCTIVITY
PARAMETERS
DENSITY
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Balaev A. D., Gavrichkov V. A., Ovchinnikov S. G.
Заглавие : Quantum oscillations of resistance and magnetization in the degenerate semiconductor n-HgCr2Se4
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 1998. - Vol. 86, Is. 5. - P1026-1029. - ISSN 1063-7761, DOI 10.1134/1.558549
Примечания : Cited References: 6
Аннотация: In the magnetic field range Delta H = 8-60 kOe we observed and studied the anomalous oscillations in the magnetic field dependence of the resistance and magnetization of single crystals of n-HgCr2Se4. The absence of periodicity in 1/H in the Delta H = 8-20 kOe range can be explained by the non-Fermi-liquid behavior of the electron subsystem and agrees with the theory of the de Haas-van Alphen in systems with intermediate valence. In stronger fields, Delta H = 20-60 kOe, the amplitude of the fundamental harmonic decreases, with the number and amplitude of the higher-order harmonics increasing, As a result, noise is superimposed on the signal as magnetic field strength grows. The temperature dependence of the magnetization is the sum of the monotonic spin-wave contribution and the oscillating part. (C) 1998 American Institute of Physics. [S1063-7761(98)02205-7].
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Borisov A. A., Gavrichkov V. A., Ovchinnikov S. G.
Заглавие : Doping dependence of the band structure and chemical potential in cuprates by the generalized tight-binding method
Коллективы : International Conference on Modern Problems in Superconductivity
Место публикации : Mod. Phys. Lett. B/ International Conference on Modern Problems in Superconductivity (3 ; 2002 ; Sept. ; 9-14 ; Yalta, Ukrain). - 2003. - Vol. 17, Is. 10-12. - P.479-486. - ISSN 0217-9849, DOI 10.1142/S0217984903005500
Примечания : Cited References: 12
Предметные рубрики: CORRELATED ELECTRONS
SUPERCONDUCTIVITY
OXIDES
Аннотация: Quasiparticle band structure in hole doped CuO2 layer is calculated with account for strong electron correlations in the framework of multiband p-d model. For undoped layer we obtain the charge-transfer antiferromagnetic insulator. With doping unusual impurity-like quasiparticle appears at the top of the valence band with spectral weight proportional to doping concentration. In the overdoped regime the band structure in the paramagnetic phase results in the doping dependent Fermi surface in agreement to ARPES data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Borisov A.A., Gavrichkov V. A., Ovchinnikov S. G.
Заглавие : Temperature and concentration dependences of the electronic structure of copper oxides in the generalized tight binding method
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2003. - Vol. 97, Is. 4. - P773-780. - ISSN 1063-7761, DOI 10.1134/1.1625067
Примечания : Cited References: 25
Предметные рубрики: SUPERCONDUCTING-GAP ANISOTROPY
BAND-STRUCTURE
FERMI-SURFACE
NORMAL-STATE
BI2SR2CACU2O8+DELTA
EVOLUTION
Ключевые слова (''Своб.индексиров.''): doping (additives)--electron transitions--electronic structure--fermi level--fermi surface--electron correlations--pseudogap--tight binding method--valence band--copper oxides
Аннотация: The electronic structure of p-type doped HTSC cuprates is calculated by explicitly taking into account strong electron correlations. The smooth evolution of the electronic structure from undoped antiferromagnetic to optimally and heavily doped paramagnetic compositions is traced. For a low doping level, in-gap impurity-type states are obtained, at which the Fermi level is pinned in the low-doping region. These states are separated by a pseudogap from the valence band. The Fermi surfaces calculated for the paramagnetic phase for various concentrations of holes are in good agreement with the results of ARPES experiments and indicate a gradual change in the Fermi surface from the hole type to the electron type. (C) 2003 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A., Ivanova N. B., Ovchinnikov S. G., Balaev A. D., Aminov T. G., Shabunina G. G., Chernov V. K., Petukhov M. V.
Заглавие : Comparison of negative magnetoresistance mechanisms in manganese perovskites and chromium spinels
Место публикации : Phys. Solid State: AMER INST PHYSICS, 1999. - Vol. 41, Is. 10. - P1652-1655. - ISSN 1063-7834, DOI 10.1134/1.1131064
Примечания : Cited References: 17
Предметные рубрики: ANISOTROPIC MAGNETORESISTANCE
TRANSPORT-PROPERTIES
THIN-FILMS
ALLOYS
Аннотация: A transition of the field dependence of the electrical resistivity from a square law (similar to H-2) above T-c to a linear function (similar to H) below T-c is observed in the degenerate ferromagnetic semiconductor HgCr2Se4(n). Together with the large negative magnetoresistance, these magnetoelectric effects correspond to effects observed in the perovskite-type oxides La1-xCaxMnOdelta. Inasmuch as the undoped semiconductor HgCr2Se4 is a ferromagnet with approximately the same critical temperature as the doped semiconductor and in view of the total lack of data on the Jahn-Teller effect in this compound, we infer that our results cast doubt on existing hypotheses (polaron and binary exchange) regarding the origin of the giant magnetoresistance in La1-xCaxMnOdelta. Impurity sd scattering is discussed as a possible magnetoresistance mechanism for both compounds. (C) 1999 American Institute of Physics. [S1063-7834(99)01710-4].
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A., Ovchinnikov S. G., Nekrasov I. A., Kokorina E. E., Pchelkina Z. V.
Заглавие : Comparison of the single-electron and many-electron mechanisms of the concentration dependence of the HTSC cuprate band structure
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2007. - Vol. 49, Is. 11. - P2052-2057. - ISSN 1063-7834, DOI 10.1134/S1063783407110066
Примечания : Cited References: 12. - This work was supported by the Russian Foundation for Basic Research (project nos. 05-02-16301, 05-02-17244, 06-02-90537) and the Ural Division of the Russian Academy of Sciences (interdisciplinary project no. 74, programs “Quantum Macrophysics” and “Strongly Correlated Electrons in Semiconductors,Metals, Superconductors, and Magnetic Materials”). Z.P. and I.N. are grateful to the “Dynasty” Foundation, the International Center for Fundamental Physics (Moscow), and the Russian Science Support Foundation for support. I.N. is grateful to the Council on Grants from the President of the Russian Federation for support (grant no. MK-2118.2005.02)
Предметные рубрики: DENSITY
Аннотация: The band structure of the Nd2-xCexCuO4 HTSC is calculated using the LDA+GTB method, which combines the local density approximation (LDA) and the generalized tight-binding (GTB) method. Two mechanisms of the concentration dependence of the band structure (single-electron and many-electron mechanisms) are taken into account. It is demonstrated that the main contribution to the evolution of the band structure with doping comes from the many-electron mechanism.
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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 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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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. M., Gavrichkov V. A., Ovchinnikov S. G., Nekrasov I. A., Kokorina E. E., Pchelkina Z. V.
Заглавие : Dominance of many-body effects over the one-electron mechanism for band structure doping dependence in Nd2-xCexCuO4: the LDA + GTB approach
Разночтения заглавия :авие SCOPUS: Dominance of many-body effects over the one-electron mechanism for band structure doping dependence in Nd2-xCexCuO4: The LDA+GTB approach
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2007. - Vol. 19, Is. 48. - Ст.486203. - ISSN 0953-8984, DOI 10.1088/0953-8984/19/48/486203
Примечания : Cited References: 36
Предметные рубрики: NARROW ENERGY BANDS
HUBBARD-MODEL
SUPERCONDUCTORS
DENSITY
TEMPERATURE
ORBITALS
WAVE
Ключевые слова (''Своб.индексиров.''): 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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