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Вид документа : Однотомное издание
Шифр издания : В37/Б 82 рукописный текст
Автор(ы) : Борисов, Алексей Александрович
Заглавие : Температурная и концентрационная зависимости электронной структуры оксидов меди в рамках обобщенного метода сильной связи : дис. на соиск. уч. степени канд. физ.-мат. наук : 01.04.07 : защищена 25.12.2002
Выходные данные : Красноярск, 2002
Колич.характеристики :173 с
Коллективы : Российская академия наук, Сибирское отделение РАН, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Примечания : Библиогр.: 114 назв.
ГРНТИ : 29.19.24
ББК : В373.1я031
Экземпляры :Дс(1)
Свободны : Дс(1)
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Вид документа : Однотомное издание
Шифр издания : В37/Г 12 рукописный текст
Автор(ы) : Гавричков, Владимир Александрович
Заглавие : Энергетическая структура и свойства сильно коррелированных электронных систем купратов и манганитов : дис. на соиск. уч. степени д-ра физ.-мат. наук : 01.04.07
Выходные данные : Красноярск, 2011
Колич.характеристики :320 с
Коллективы : Российская академия наук, Сибирское отделение РАН, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Примечания : Библиогр.: с. 273-320
ГРНТИ : 29.19.37
ББК : В373.3я031
Экземпляры :ДС(1)
Свободны : ДС(1)
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Вид документа : Однотомное издание
Шифр издания : В37/В 16 рукописный текст
Автор(ы) : Гавричков, Владимир Александрович
Заглавие : Многоэлектронная теория оптических и электрических свойств ферромагнитных хромовых шпинелей : дис. на соиск. уч. степени канд. физ.-мат. наук : 01.04.11 : защищена 10.03.1989
Выходные данные : Красноярск, 1988
Колич.характеристики :113 с
Коллективы : Академия наук СССР, Сибирское отделение АН СССР, Институт физики им. Л.В. Киренского Сибирского отделения АН СССР
Примечания : Библиогр.: 88 назв.
ГРНТИ : 29.19.31 + 29.19.37
ББК : В379.233я031
Экземпляры :ДС(1)
Свободны : ДС(1)
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Makarov I. A., Shneyder E. I., Togushova Yu. N., Korshunov M. M., Gavrichkov V. A.
Заглавие : Magnetic mechanisms of pairing in strongly correlated electron system of copper oxides
Место публикации : Recent advances in superconductivity research. - New York: Nova Science Publishers, 2013. - Chapter 6. - P.93-143. - ISBN 978-1-62618-406-0
Ключевые слова (''Своб.индексиров.''): strong electronic correlations--magnetic mechanism of pairing--quantum phase transitions--electronic structure--hubbard operators--cuprates
Аннотация: The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the t- t’- t”- t﬩-J*-J﬩ -model has been derived with parameters coming from the ab initio calculation for LSCO. The electronic structure of LSCO has been calculated self-consistently with the short-range antiferromagnetic order for various doping level. Two Lifshitz-type quantum phase transitions with Fermi surface topology changes have been found at dopings x(c1) = 0.15 and x(c2) = 0.24. Its effect on normal and superconducting properties has been calculated. The interatomic ex change parameter and its pressure dependence has been calculated within LDA+GTB scheme. The magnetic mechanisms of d-wave pairing induced by static and dynamical spin correlations are discussed. Simultaneous treatment of magnetic and phonon pairing results in the conclusion that both contributions are of the same order. For two layer cuprates like YBCO the interlayer hopping and exchange effects on the electronic structure and doping dependence of Tc is discussed as well as the Coulomb interaction induced mechanism of pairing.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Gavrichkov V. A., Korshunov M. M., Shneyder E. I.
Заглавие : LDA+GTB method for band structure Calculations in the strongly correlated materials
Место публикации : Strongly correlated system: Theoretical methods/ ed.: A. Avella, F. Mancini: Springer, 2012. - P.143-171. - (Springer series in solid-state sciences; Vol. 171). - ISSN 0171-1873, DOI 10.1007/978-3-642-21831-6_5. - ISSN 978-3-642-21830-9. - ISSN 978-3-642-21831-6
Примечания : Cited References: 70
Аннотация: We present the multielectron LDA+GTB (local density approximation plus generalized tight-binding) approach to the electronic structure calculations for the Mott insulators. This method is a straightforward generalization of the Hubbard perturbation theory which starts from the atomic limit. All local interactions within the unit cell are treated by the exact diagonalization of the multiband p−d Hamiltonian with the parameters calculated within LDA. Intercell Hoppings and interactions between the unit cells are considered as perturbation within the Hubbard X-operators representation. We also discuss the application of the LDA+GTB method to cuprates, manganites, and cobaltites.
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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 журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A.
Заглавие : A simple metal-insulator criterion for the doped Mott-Hubbard materials
Коллективы : RFBR [13-02-01395, 14-02-00186, Nsh-28862014.2]
Место публикации : Solid State Commun.: PERGAMON-ELSEVIER SCIENCE LTD, 2015. - Vol. 208. - P.11-14. - ISSN 0038, DOI 10.1016/j.ssc.2015.02.014. - ISSN 18792766(eISSN)
Примечания : Cited References:19. - We acknowledge with pleasure discussions with Igor S. Sandalov during the course of this work. This work was supported by RFBR Grant nos. 13-02-01395, 14-02-00186, and Nsh-28862014.2.
Предметные рубрики: COOPER PAIRS
Bi2Sr2CaCu2O8+DELTA
Ключевые слова (''Своб.индексиров.''): doped mott-hubbard materials--metal-insulator transition--first removal--electron states
Аннотация: A simple metal-insulator criterion for doped Mott-Hubbard materials has been derived, Its readings are closely related to the orbital and spin nature of the ground states of the unit cell. The available criterion readings (metal or insulator) in the paramagnetic phase reveal the possibility of the insulator state of doped materials with the forbidden first removal electron states. According to its physical meaning, the result is similar to the Wilson's criterion in itinerant electron systems. The application of the criterion to high-T-c cuprates is discussed. (C) 2015 Elsevier Ltd. All rights reserved.
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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 : Однотомное издание
Шифр издания :
Автор(ы) : Федоров, Александр Семенович, Сорокин, Борис Павлович, Аврамов, Павел Вениаминович, Овчинников, Сергей Геннадьевич
Заглавие : Моделирование свойств, электронной структуры ряда углеродных и неуглеродных нанокластеров и их взаимодействия с легкими элементами [Электронный ресурс]
Выходные данные : Новосибирск: Изд-во СО РАН, 2006
Коллективы : Российская академия наук, Сибирское отделение РАН, Институт физики им. Л.В. Киренского Сибирского отделения РАН, Институт железнодорожного транспорта
ISBN, Цена 5-7692-0817-1:
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10.

Вид документа : Однотомное издание
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Makarov I. A., Shneyder E. I., Togushova Yu.N., Gavrichkov V. A., Korshunov M. M.
Заглавие : Magnetic mechanisms of pairing in strongly correlated electron system of copper oxides [Electronic resource]
Место публикации : arXiv. - 2015. - Ст.eprint arXiv:1510.08640
Примечания : Cited References: 214. - The authors acknowledge support from FCP Scientific and Research-and-Educational Personnel of Innovative Russia for 2009-2013 (GK 16.740.12.0731 and GK 16.740.11.0740), RFBR (Grants 12-02-31534 and 12-02-31597), Siberian Federal University (Theme #F-11), Governmental support of leading scientific schools of Russia (NSh-1044.2012.2), Program of SB RAS #44, Presidium of RAS program #20.7. EIS, IAM, and MMK are grateful to The Dynasty Foundation and ICFPM forthe financial supportIn book.: Recent advances in superconductivity research", ed. by C.B. Taylor, 321 p., Nova Science Publishers Inc. New York, 2013 ISBN: 978-1-62618-406-0, Chapter 6
Предметные рубрики: Condensed matter-- Strongly correlated electrons
Superconductivity
Ключевые слова (''Своб.индексиров.''): strong electronic correlations--cuprates--hubbard operators--electronic structure--quantum phase transitions--magnetic mechanism of pairing
Аннотация: The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the t−t′−t"−t⊥−J∗−J⊥-model has been derived with parameters coming from the ab initio calculation for LSCO. The electronic structure of LSCO has been calculated self-consistently with the short-range antiferromagnetic order for various doping level. Two Lifshitz-type quantum phase transitions with Fermi surface topology changes have been found at dopings xc1=0.15 and xc2=0.24. Its effect on normal and superconducting properties has been calculated. The interatomic exchange parameter and its pressure dependence has been calculated within LDA+GTB scheme. The magnetic mechanisms of d-wave pairing induced by static and dynamical spin correlations are discussed. Simultaneous treatment of magnetic and phonon pairing results in the conclusion that both contributions are of the same order. For two layer cuprates like YBCO the interlayer hopping and exchange effects on the electronic structure and doping dependence of Tc is discussed as well as the Coulomb interaction induced mechanism of pairing.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sidorov K. A., Gavrichkov V. A., Nikolaev S. V., Pchelkina Z. V., Ovchinnikov S. G.
Заглавие : Effect of external pressure on the normal and superconducting properties of high-Tc cuprates
Место публикации : Phys. Status Solidi B. - 2016. - Vol. 253, Is. 3. - P.486-493. - ISSN 0370-1972, DOI 10.1002/pssb.201552465
Примечания : Cited References: 50. - We are thankful to Dr. M.M. Korshunov for useful discussions. This work was supported by RFBR Grants 13-02-01395, 14-02-00186, grant of Russian President NSh-2886.2014.2, and the Ministry of Education and Science of Russia (SibFU Government Contract for 2014-2016, No. 3085).
Предметные рубрики: HYDROSTATIC-PRESSURE
ELECTRONIC-STRUCTURE
EXCHANGE INTERACTION
HEISENBERG-MODEL
COPPER OXIDES
FERMI-SURFACE
SPIN-WAVE
Ключевые слова (''Своб.индексиров.''): cuprates--electronic structure--fermi surface--lifshitz transitions--strongly correlated electrons--superconducting properties
Аннотация: The pressure effects on the normal state electronic structure, the superexchange interaction, and the critical temperature of d-type superconductivity mediated by magnetic pairing have been studied within the multielectron hybrid scheme LDA+GTB that takes into account electron correlations in CuO2 planes. We have found the changes of the multiband p–d model parameters at 3% compression of different symmetry: (i) hydrostatic, (ii) along the c-axis, and (iii) in a–b plane. We have studied the changes of the Fermi surface under external pressure for different hole doping concentration x. In general, this effect is too small except two critical concentrations xc1≈0.15 and xc2=0.24 where the Lifshitz transitions occur with the change of the Fermi surface topology. In the vicinity of the critical concentration, we have found the giant change of the Fermi surface area up to 100% related to the pressure-induced Lifshitz transition. The effects of pressure on the antiferromagnetic coupling J and the mean-field value of Tc are obtained in a good agreement to experimental data.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A., Ovchinnikov S. G., Nekrasov I. A., Pchelkina Z. V.
Заглавие : Electronic Structure of p-Type La1-xMx2+MnO3 Manganites in the Ferromagnetic and Paramagnetic Phases in the LDA plus GTB Approach
Разночтения заглавия :авие SCOPUS: Electronic structure of p-Type La 1-x M x 2+ MnO 3 manganites in the ferromagnetic and paramagnetic phases in the LDA + GTB approach
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 5. - P860-876. - ISSN 1063-7761, DOI 10.1134/S1063776111030101
Примечания : Cited References: 47. - This study was supported financially by integration project no. 40 of the Ural and Siberian Branches of the Russian Academy of Sciences, the program "Strong Electron Correlations" of the Russian Academy of Sciences, and the Russian Foundation for Basic Research (project no. 10-02-00251-a).
Предметные рубрики: DOUBLE-EXCHANGE
COLOSSAL MAGNETORESISTANCE
THIN-FILMS
PHYSICS
LA1-XSRXMNO3
RESISTIVITY
SEPARATION
TRANSPORT
MODEL
Ключевые слова (''Своб.индексиров.''): complex structure--cubic materials--ferromagnetic phase--half metals--jahn teller effect--metal properties--metal types--orbitals--p-type--paramagnetic phase--paramagnetic phasis--quasi particles--spectral intensity--spin projections--strong electron correlations--barium--density functional theory--electron correlations--electron density measurement--electronic properties--electronic structure--fermi level--ferromagnetic materials--ferromagnetism--manganese oxide--manganites--paramagnetic materials--paramagnetism--valence bands--lanthanum
Аннотация: The band structure, spectral intensity, and position of the Fermi level in doped p-type La1-xMx2+ MnO3 manganites (M = Sr, Ca, Ba) is analyzed using the LDA + GBT method for calculating the electronic structure of systems with strong electron correlations, taking into account antiferro-orbital ordering and using the Kugel-Khomskii ideas and real spin S = 2. The results of the ferromagnetic phase reproduce the state of a spin half-metal with 100% spin polarization at T = 0, when the spectrum is of the metal type for a quasiparticle with one spin projection and of the dielectric type for the other. It is found that the valence band becomes approximately three times narrower upon a transition to the paramagnetic phase. For the paramagnetic phase, metal properties are observed because the Fermi level is located in the valence band for any nonzero x. The dielectrization effect at the Curie temperature is possible and must be accompanied by filling of d(x) orbitals upon doping. The effect itself is associated with strong electron correlations, and a complex structure of the top of the valence band is due to the Jahn-Teller effect in cubic materials. DOI: 10.1134/S1063776111030101
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A., Ovchinnikov S. G.
Заглавие : Influence of two-particle excited states on the interatomic exchange interaction in La(2)CuO(4)
Разночтения заглавия :авие SCOPUS: Influence of two-particle excited states on the interatomic exchange interaction in La2CuO4
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 50, Is. 6. - P1081-1086. - ISSN 1063-7834, DOI 10.1134/S1063783408060140
Примечания : Cited References: 12. - This study was supported by the Integration Project of the Siberian Branch–Ural Branch of the Russian Academy of Sciences (project. no. 74), the Russian Academy of Sciences, the Presidium of the Russian Academy of Sciences within the program “Quantum Macrophysics,” and the Russian Foundation for Basic Research (project nos. 06-02-90537-BNTS and 07-02-00226)
Предметные рубрики: T-J MODEL
COPPER OXIDES
ELECTRON
SPECTRUM
Аннотация: The effective spin Hamiltonian for undoped cuprates is constructed in the framework of the realistic multiband p-d model with the parameters calculated from first principles. The exchange interaction parameter is defined as the sum of the antiferromagnetic and ferromagnetic contributions, which are determined by the two-hole triplet terms. The ferromagnetic and antiferromagnetic contributions of the excited terms compensate each other to a large extent. It is shown that the antiferromagnetic contribution of the two-hole ground singlet (1)A(1g) to the exchange interaction is dominant.
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14.

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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15.

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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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A., Ovchinnikov S. G., Ul'm G. V.
Заглавие : Effect of pressure on the electronic structure of cuprates with strongly correlated electrons
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2007. - Vol. 49, Is. 4. - P608-612. - ISSN 1063-7834, DOI 10.1134/S1063783407040026
Примечания : Cited References: 11. - This work was supported by the Russian Foundation for Basic Research (project no. 06-02-16100), the Presidium of the Russian Academy of Sciences (program “Quantum Macrophysics”), and the Siberian Division of the Russian Academy of Sciences (complex integration project no. 3.4)
Предметные рубрики: COPPER OXIDES
Аннотация: For cuprates of the n and p types, the effect of pressure on the electronic structure of a CuO2 layer is studied. In the calculations performed, a generalized tight-binding method is used taking into account the influence of strong electronic correlations on the electronic structure of cuprates. The results obtained demonstrate the unusual effect of pressure on the nature of quasiparticle states at the top of the valence band in p-type cuprates. As the pressure increases, the hole states in these materials cease to be Zhang-Rice singlets and become combined singlet-triplet states.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. M., Gavrichkov V. A., Ovchinnikov S. G., Nekrasov I. A., Pchelkina Z. V., Anisimov V. I.
Заглавие : Hybrid LDA and generalized tight-binding method for electronic structure calculations of strongly correlated electron systems
Место публикации : Phys. Rev. B: AMERICAN PHYSICAL SOC, 2005. - Vol. 72, Is. 16. - Ст.165104. - ISSN 1098-0121, DOI 10.1103/PhysRevB.72.165104
Примечания : Cited References: 82
Предметные рубрики: T-J MODEL
DENSITY-FUNCTIONAL CALCULATION
NARROW ENERGY BANDS
MEAN-FIELD THEORY
COULOMB INTERACTIONS
FERMION SYSTEMS
COPPER OXIDES
SUPERCONDUCTORS
LA2-XSRXCUO4
OXYGEN
Аннотация: A hybrid scheme for the electronic structure calculations of strongly correlated electron systems is proposed. The ab initio local density approximation calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within multiband Hubbard model is calculated by the generalized tight-binding method, which combines the exact diagonalization of the model Hamiltonian for a small cluster (unit cell) with perturbation treatment of the intercluster hopping and interactions. For undoped La2CuO4 and Nd2CuO4 this scheme results in charge transfer insulators with correct values of gaps and dispersions of bands in agreement with the angle-resolved photoemission data.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Gavrichkov V. A., Korshunov M. M.
Заглавие : Electronic structure and its evolution with doping in cuprates with account for strong electron correlations
Место публикации : Physica B: ELSEVIER SCIENCE BV, 2005. - Vol. 359: International Conference on Strongly Correlated Electron Systems (SCES 04) (JUL 26-30, 2004, Karlsruhe, GERMANY). - P1168-1170. - ISSN 0921-4526, DOI 10.1016/j.physb.2005.01.311
Примечания : Cited References: 4
Ключевые слова (''Своб.индексиров.''): strong electron correlations--multiband p-d model--spin-polaron effect
Аннотация: The electronic structure of the undoped and p- and n-type doped cuprates is studied in the framework of the multiband p-d model using the generalized tight binding method. With hole doping, an unusual in-gap state appears just at the top of the valence band with the spectral weight proportional to the doping concentration. The chemical potential dependence on the hole and electron concentration is asymmetrical and in good agreement with the experimental data. The in-gap bands have spin-polaron origin and the spectral function of this band has a form of small low-energy satellite that can be detected in ARPES measurements. (c) 2005 Elsevier B.V. All rights reserved.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A., Korshunov M. M., Ovchinnikov S. G.
Заглавие : Doping dependent electronic structure of cuprates and the effective low energy Hamiltonian for the magnetic pairing
Коллективы : International Conference on New Theories, Discoveries and Applications of Superconductors and Related Materials
Место публикации : Int. J. Mod. Phys. B/ International Conference on New Theories, Discoveries and Applications of Superconductors and Related Materials (5 ; 2004 ; June ; 11-16 ; Chongqing, China). - 2005. - Vol. 19, Is. 1-3. - P.247-249. - ISSN 0217-9792, DOI 10.1142/S0217979205028335
Примечания : Cited References: 14
Предметные рубрики: COPPER OXIDES
SYMMETRY
MODEL
Ключевые слова (''Своб.индексиров.''): electronic structure--strong electron correlations--magnetic mechanism of pairing--electronic structure--magnetic mechanism of pairing--strong electron correlations--copper derivative--calculation--chemical reaction--chemical structure--conference paper--correlation analysis--electron--electronics--energy--hybridization--intermethod comparison--magnetism--mathematical analysis--mathematical model
Аннотация: The properties of the normal and superconducting phases of p- and n-type cuprates are investigated in the appropriate low-energy models in the approximation beyond Hubbard I considering spin fluctuations. Calculated chemical potential dependence on doping, Fermi surface and T,(x) phase diagram for n-type cuprates are in remarkably good agreement with the experimental ones. Comparison of the singlet-triplet t-J model with simple t-J model shows that the spin-exciton mechanism originated from singlet-triplet hybridization leads to small contribution to the T-c(x) - optimal doping value becomes slightly lower and the maximum value of T-c become slightly higher.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Borisov A. A., Gavrichkov V. A., Korshunov M. M.
Заглавие : Prediction of the in-gap states above the top of the valence band in undoped insulating cuprates due to the spin-polaron effect
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2004. - Vol. 16, Is. 8. - PL93-L100. - ISSN 0953-8984, DOI 10.1088/0953-8984/16/8/L04
Примечания : Cited References: 25
Предметные рубрики: ELECTRONIC-STRUCTURE
LA2-XSRXCUO4
MODEL
ANTIFERROMAGNETISM
SPECTRA
OXIDES
Ключевые слова (''Своб.индексиров.''): quasiparticle band structure--spin-polaron effect--antiferromagnetic materials--approximation theory--doping (additives)--electronic structure--hamiltonians--insulation--magnetic fields--strontium compounds--thermal effects--lanthanum compounds
Аннотация: In the framework of the generalized tight binding method we have calculated the quasiparticle band structure and the spectral functions of the undoped cuprates such as La2CuO4, Sr2CUO2Cl2 etc. Due to spin fluctuations the in-gap state appears above the top of the valence band in the undoped antiferromagnetic insulator similar to in-gap states induced by hole doping. In the ARPES experiments the in-gap states can be detected as weak low energy satellites.
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