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Beznosikov, B. V.
Crystal chemistry and structure of expected compounds A2BX4. III. Oxides, sulfides, and selenides 076A2 3+B2+X4 2-. / B. V. Beznosikov, K. S. Aleksandrov // Sov. Phys.: Crystallogr. - 1985. - Vol. 30, Is. 5. - P. 535-536 ; Crystallography Reports ; Kristallografiya
Аннотация: Predictions are made for A2BX4 compounds with the composition 076A3+B2+X4 2- having the structural types of K2MgF4, spinel, olivine, phenacite, Th3P4 and Fe2CaO4. Of the >2000 new compounds possible for A2BX4, about 40% will have spinel-type structures, 14% will be of the phenacite type, 13% of the olivine type, 10% of the Fe2CaO4 type, 9% of the beta -K2SO4 type, and 8% of the K2MgF4 type.-D.F.P.

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Публикация на русском языке Безносиков, Борис Валерьевич. Кристаллохимия и структуры ожидаемых соединений A2BX4. III. Оксиды, сульфиды, селениды составов A2[3+]B[2+]X4[2-1] [Текст] / Б. В. Безносиков, К. С. Александров // Кристаллография. - 1985. - Т. 30 Вып. 5. - С. 923-926

Держатели документа:
Inst. of Physics, Siberian Branch of Academy of Sciences, USSR.

Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Безносиков, Борис Валерьевич

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Beznosikov, B. V.
Crystal chemistry and structure of expected compounds A2BX4. II. Oxides, selenides, and sulfides 061A2B6+X4 2- and 080A2 2+B4+X4 2-. / B. V. Beznosikov, K. S. Aleksandrov // Sov. Phys.: Crystallogr. - 1985. - Vol. 30, Is. 5. - P. 533-535 ; Crystallography Reports ; Kristallografiya
Аннотация: Predictions of A2BX4 compounds for compositions 071A2 +B6+X4 2- with type structures of K2MgF4, beta -K2SO4, spinel, olivine, thenardite, phenacite, Sr2PbO4, and Pb3O4 are presented. K2MgF4 type structures are known and probable only in oxides and sulphides with hexavalent uranium because their formation is limited by the size of the hexavalent B cation. Structures of the beta -K2SO4 type are stable in compounds with large A cations. Among the sulphides with 076A2 +B6+X4 2-, the spinel crystal structure is as yet unknown, but is most probable in compounds with A+ = Li, Na, Ag, and with B6+ = Mo, W, and U. The olivine type structure is known only in Ag2CrO4, and no new compounds with this structure are expected to be found. A phenacite structure is probable only in three new oxides and in some sulphides with Li as A+. A thenardite type structure is probable in oxides with B6+ = Fe and Mn, but sulphides are unlikely. For 076A2 2+B4+X4 2- compounds with large A2+ ions and B4+ ions with radii from 0.57 A to RB 0.48RA + 0.11, a K2MgF4 structure would exist. For even larger A ions, the Sr2PbO4 structure would exist. In oxides with cations A2+ = Pb and Sn, compounds with Pb3O4 type structures are probable.-D.F.P.

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Публикация на русском языке Безносиков, Борис Валерьевич. Кристаллохимия и структуры ожидаемых соединений A2BX4. II. Оксиды, сульфиды, селениды составов A2[+]B[6+]X4[2-],A2[2+]D[4+]X4[2-1] [Текст] / Б. В. Безносиков, К. С. Александров // Кристаллография. - 1985. - Т. 30 Вып. 5. - С. 919-922

Держатели документа:
Siberian Branch of the Academy of Sciences, USSR.

Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Безносиков, Борис Валерьевич

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Peculiarities of the resistive state of the (Y,Lu)1Ba2Cu3O7-δ superconducting ceramics / K. S. Aleksandrov [et al.] // Physica C. - 1988. - Vol. 156, Is. 2. - P. 249-250 . - ISSN 0921-4534
Кл.слова (ненормированные):
Ceramic Materials -- Oxides -- Current Voltage Characteristics -- Yttrium Barium Copper Oxides -- Superconducting Materials
Аннотация: The resistive state of the high-Tc superconducting ceramics (Y, Lu)1Ba2Cu3O7-δ has been investigated, a hysteresis instability has been discovered in the current-voltage characteristics (CVC) under a current density j ≈ 1.7 kA cm-2. © 1988.

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Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Vasilyev, A. D.; Васильев, Александр Дмитриевич; Zwegintsev, S. A.; Звегинцев, Сергей Анатольевич; Петров, Михаил Иванович; Petrov, M. I.; Khrustalev, B. P.; Хрусталев, Борис Петрович
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Ovchinnikov, S. G.
Quasi-particle spectrum in copper oxides / S. G. Ovchinnikov, G. A. Petrakovsky // J. Supercond. - 1991. - Vol. 4, Is. 6. - P. 437-448, DOI 10.1007/BF00635862. - Cited References: 0 . - ISSN 0896-1107

РУБ Physics, Applied + Physics, Condensed Matter

Кл.слова (ненормированные):
ELECTRON CORRELATIONS -- ELECTRON ENERGY STRUCTURE -- COPPER OXIDE -- PHOTOEMISSION DATA -- copper oxide -- Electron correlations -- electron energy structure -- photoemission data -- Ceramic Materials -- Lanthanum Compounds -- Fermi Liquid -- Lanthanum Strontium Copper Oxides -- Oxide Superconductors -- Quasi Particles -- High Temperature Superconductors
Аннотация: The results of electronic structure calculations of the CuO2 layer, performed by the generalized tight-binding method, are presented. The strong electron correlations on both the Cu and O ions are included explicitly. The resulting quasiparticle band structure contains an insulator gap for undoped compounds like La2CuO4. The valence band consists of a large number of narrow Hubbard quasiparticle bands. The dispersion law of quasiparticles at the top of the valence band has a minimum at the GAMMA-point, indicating the existence of the multivalley Fermi surface in the doped La2-xSrxCuO4. The origin of the Fermi liquid behavior in the narrow quasiparticle bands is discussed.

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Держатели документа:
L. V. Kirensky Institute of Physics, Siberian Department of the USSR Academy of Sciences, Krasnoyarsk, 660036, Russia

Доп.точки доступа:
Petrakovsky, G. A.; Петраковский, Герман Антонович; Овчинников, Сергей Геннадьевич
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OVCHINNIKOV, S. G.
DENSITY OF SINGLE-PARTICLE STATES IN STRONGLY CORRELATED ELECTRON-SYSTEMS IN COPPER OXIDES / S. G. OVCHINNIKOV // Zhurnal Eksperimentalnoi Teor. Fiz. - 1993. - Vol. 104, Is. 5. - P. 3719-3734. - Cited References: 24 . - ISSN 0044-4510

РУБ Physics, Multidisciplinary
Рубрики:
DYNAMIC PROPERTIES
   BAND
   SPECTRA
   MODEL

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OVCHINNIKOV, S. G.
EFFECT OF ORTHORHOMBIC ILISTORTIONS ON THE X-RAY AND X-RAY ELECTRON-SPECTRA OF COPPER OXIDES / S. G. OVCHINNIKOV // Fiz. Tverd. Tela. - 1993. - Vol. 35, Is. 3. - P. 617-623. - Cited References: 9 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
HIGH-TC
HOLES

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Ovchinnikov, S. G.
Density of hole-doped states in strongly correlated electron-systems of copper oxides / S. G. Ovchinnikov // Phys. Rev. B. - 1994. - Vol. 49, Is. 14. - P. 9891-9897, DOI 10.1103/PhysRevB.49.9891. - Cited References: 34 . - ISSN 0163-1829

РУБ Physics, Condensed Matter
Рубрики:
DYNAMIC PROPERTIES
   SUPERCONDUCTIVITY
   GAP
   LA2CUO4
   BI2SR2CACU2O8
   PHOTOEMISSION
   SPECTROSCOPY
   SPECTRA
   MODEL
   BAND
Аннотация: A generalized tight-binding method to calculate quasiparticle band structure and density of states in strongly correlated systems is presented. The band structures of undoped and weakly hole-doped CuO2 layer are calculated. The insulator gap has a charge transfer nature with a minor contribution from a Cu-O Coulomb interaction. Doping results in the appearance of an in-gap state with a simultaneous decrease of the density of states at the band edges in agreement with small cluster results and experimental data.

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Держатели документа:
L. V. Kyrensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Овчинников, Сергей Геннадьевич
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OVCHINNIKOV, S. G.
EFFECT OF SUBSTITUTIONAL IMPURITY SPECIES ON THE SUPPRESSION OF MAGNETIC-PROPERTIES OF WEAKLY DOPED COPPER OXIDES / S. G. OVCHINNIKOV // Fiz. Tverd. Tela. - 1994. - Vol. 36, Is. 5. - P. 1307-1310. - Cited References: 16 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE
   SUPERCONDUCTIVITY
   LA2CUO4
   EXCITATIONS
   SPECTRA

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Avramov, P. V.
Effects of the intense electron correlations on the shape of x-ray CuK absorption spectra of La2-xSrxCuO4 / P. V. Avramov, S. G. Ovchinnikov // Zhurnal Eksperimentalnoi Teor. Fiz. - 1995. - Vol. 108, Is. 4. - P. 1479-1488. - Cited References: 28 . - ISSN 0044-4510

РУБ Physics, Multidisciplinary
Рубрики:
HIGH-TC SUPERCONDUCTIVITY
   EDGE STRUCTURE
   LA2CUO4
   SATELLITES
   ALPHA
   EXCITATIONS
   COPPER
   OXIDES
   STATE
   SHAKE

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Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
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10.

Ovchinnikov, S. G.
Effects of intense electron correlations on x-ray and x-ray electron copper spectra of high-temperature superconductors / S. G. Ovchinnikov, P. V. Avramov // Fiz. Tverd. Tela. - 1995. - Vol. 37, Is. 9. - P. 2559-2567. - Cited References: 22 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
HIGH-ENERGY SPECTROSCOPY
   HIGH-TC SUPERCONDUCTORS
   SATELLITES
   LA2CUO4
   OXIDES
   HOLES
   STATE

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Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Овчинников, Сергей Геннадьевич
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11.

OVCHINNIKOV, S. G.
THE INFLUENCE OF THE ANTIFERROMAGNETISM ON THE ELECTRONIC-STRUCTURE OF LA2CUO4 / S. . OVCHINNIKOV // J. Supercond. - 1995. - Vol. 8: University-of-Miami Workshop on High-Temperature Superconductivity - Physical Properties and Mechanisms (JAN 05-11, 1995, CORAL GABLES, FL), Is. 5. - P. 675-676, DOI 10.1007/BF00727473. - Cited References: 15 . - ISSN 0896-1107

РУБ Physics, Applied + Physics, Condensed Matter
Рубрики:
OXIDES
MODEL
Кл.слова (ненормированные):
ELECTRON CORRELATIONS -- ELECTRON STRUCTURE -- SPIN FLUCTUATIONS -- Electron correlations -- electron structure -- spin fluctuations -- Antiferromagnetism -- Band structure -- Calculations -- Correlation theory -- Electrons -- Lanthanum compounds -- Paramagnetism -- Perturbation techniques -- Antiferromagnetic phase -- Electron correlations -- Intercluster interactions -- Spin fluctuations -- Electronic structure
Аннотация: The quasiparticle approach for electronic structure calculations considering strong electron correlations is given. The exact diagonalization of a multiband Hubbard Hamiltonian for a small cluster is combined with perturbation theory for intercluster hopping. The band structure of paramagnetic and antiferromagnetic La2CuO4 are discussed.

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Держатели документа:
L.V.Kirensky Institute of Physics, Krasnoyarsk, 660036, Russian Federation
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12.

Ovchinnikov, S. G.
Spin excitons - A new mechanism of superconducting pairing in copper oxides / S. G. Ovchinnikov // JETP Letters. - 1996. - Vol. 64, Is. 1. - P. 25-31, DOI 10.1134/1.567153. - Cited References: 22 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
HIGH-TC SUPERCONDUCTORS
   SINGLET-TRIPLET MODEL
   LA2-XSRXCUO4
   SR2CUO2CL2
   PLANE
Аннотация: The Fermi and Bose quasiparticle spectrum in copper oxides is studied in a many-band p-d model taking account of the strong electronic correlations. It is shown that hole-doped systems possess a Bose mode - a spin exciton - which is associated with the singlet-triplet excitation of the two-hole ground-state term of CuO4 clusters. Intercluster hopping leads to fermion-boson interaction with a spin exciton as the intermediate boson. Such a mechanism does not exist for n-type systems. (C) 1996 American Institute of Physics.

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Держатели документа:
L. V. Kirenskii Institute of Physics, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
ИФ СО РАН

Доп.точки доступа:
Овчинников, Сергей Геннадьевич
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13.

Avramov, P. V.
Non-diagram transitions in polarized X-ray absorption CuL(3) spectra of HTSC-ceramics / P. V. Avramov, S. G. Ovchinnikov // Fiz. Tverd. Tela. - 1996. - Vol. 38, Is. 11. - P. 3226-3240. - Cited References: 28 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
HIGH-TC SUPERCONDUCTIVITY
   LA2CUO4
   ALPHA
   SATELLITES
   STATES
   OXIDES
   XANES

WOS

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
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14.

    Aleksandrov, K. S.
    Hierarchies of perovskite-like crystals (Review) / K. S. Aleksandrov, V. V. Beznosikov // Phys. Solid State. - 1997. - Vol. 39, Is. 5. - P. 695-715, DOI 10.1134/1.1130120. - Cited References: 143 . - ISSN 1063-7834
Рубрики:
CU-O SYSTEM
   HIGH-PRESSURE SYNTHESIS
   SUPERCONDUCTING COPPER OXIDES
   STRUCTURAL PHASE-TRANSITIONS
   NEUTRON POWDER DIFFRACTION
   SINGLE-CRYSTAL
   X-RAY
   CUPRATE SUPERCONDUCTORS
   DIELECTRIC-PROPERTIES
   HOMOLOGOUS SERIES
Аннотация: A system of mutual relationships (a hierarchy) is constructed between various perovskite-like crystal structures based on available structural data. All the perovskite-like structures are characterized by a common indicator of their relationship-the presence of layers, stacks, or frameworks made up of BX6 octahedra linked at their vertices (where B is a cation, X is an anion) or fragments of octahedra in the form of BX5 pyramids or BX4 squares in anion-deficient compounds. In layered structures, these stacks are joined to each other by various intermediate blocks. It is well known that one homological series of compounds is constructed by increasing the number of layers in a stack while preserving the same kind of connecting block. Crystals of various series that contain identical stacks (but different blocks of one or two types) can also be related to one another via this feature. The hierarchical system includes compounds with small distortions in their structures for various reasons. (C) 1997 American Institute of Physics.

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Публикация на русском языке Александров, Кирилл Сергеевич. Иерархия перовскитоподобных кристаллов (Обзор) [Текст] / К. С. Александров, Б. В. Безносиков // Физ. тверд. тела. - Санкт-Петербург, 1997. - Т. 39 Вып. 5. - С. 785-808

Доп.точки доступа:
Beznosikov, B. V.; Безносиков, Борис Валерьевич; Александров, Кирилл Сергеевич
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15.

Ovchinnikov, S. G.
Quasiparticles in strongly correlated electronic systems in cuprate oxides / S. G. Ovchinnikov // Uspekhi Fiz. Nauk. - 1997. - Vol. 167, Is. 10. - P. 1043-1068. - Cited References: 227 . - ISSN 0042-1294

РУБ Physics, Multidisciplinary
Рубрики:
T-J-MODEL
   HIGH-TEMPERATURE SUPERCONDUCTORS
   DIMENSIONAL HUBBARD-MODEL
   QUASI-PARTICLE DISPERSION
   HEISENBERG-ANTIFERROMAGNET SR2CUO2CL2
   ANGLE-RESOLVED PHOTOEMISSION
   CHARGE FLUCTUATION REGIME
   SADDLE-POINT SINGULARITY
   SINGLET-TRIPLET MODEL
   LA-SR-CU
Аннотация: New experimental and theoretical results on the electronic structure and spectral properties of quasiparticles in cuprate oxides are reviewed. It is shown that the electronic structure transforms from antiferromagnetic insulators to optimally doped high-temperature superconductors as the doping level is varied. The experimental methods considered are primarily angular resolved photoelectron spectroscopy (ARPES), neutron scattering, and NMR. Two types of electronic structure calculations for data interpretation purposes are considered, namely, exact numerical methods for finite clusters (exact diagonalisation and the quantum Monte Carlo method) and approximate schemes for the infinite lattice. As a result, a coherent unified picture emerges, in which the magnetic polaron of a weakly doped antiferromagnetic lattice transforms into a system of Fermi particles dressed by short-range antiferromagnetic type spin fluctuations. In the region of weakly doped metal compositions, deviations from Fermi-liquid properties are seen, such as the failure of Luttinger's theorem, shadowy photoemission bands, and the spin pseudogap effect in spectral and thermodynamic measurements. The situation in the neighbourhood of the insulator-metal concentration transition is described as least understood.

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Доп.точки доступа:
Овчинников, Сергей Геннадьевич
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16.

Thermally activated phase slippage in composites HTSC + CuO / M. I. Petrov [et al.] // Physica C-Superconductivity and its Applications. - 1997. - Vol. 282, Is. PART 4. - P. 2453-2454 . - ISSN 0921-4534
Кл.слова (ненормированные):
Copper oxides -- Critical currents -- Thermal effects -- Thermally activated phase slippage (TAPS) -- High temperature superconductors
Аннотация: The effect of thermally activated phase slippage (TAPS) in composites HTSC + CuO has been studied. The experimental ?(T) dependences have been treated within framework of TAPS using temperature dependences of critical current for tunnel S-I-S junctions.

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Доп.точки доступа:
Петров, Михаил Иванович; Petrov, M. I.; Balaev, D. A.; Балаев, Дмитрий Александрович; Шайхутдинов, Кирилл Александрович; Shaikhutdinov, K. A.; Khrustalev, B. P.; Хрусталев, Борис Петрович; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
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17.

Gavrichkov, V. A.
Low-energy electron spectrum in copper oxides in the multiband p-d model / V. A. Gavrichkov, S. G. Ovchinnikov // Phys. Solid State. - 1998. - Vol. 40, Is. 2. - P. 163-168, DOI 10.1134/1.1130262. - Cited References: 31 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
HIGH-TC SUPERCONDUCTORS
   SR2CUO2CL2
   STATES
   PLANES
Аннотация: An exact diagonalization of the Hamiltonian in the p-d model of a CuO6 cluster was used to obtain dependences on the model parameters of the lowest-energy two-hole terms: the energy difference between the 2p orbitals of planar and apical oxygen Delta(apex) = epsilon(2p) - epsilon[2p(apex)], the crystal field parameter Delta(d) = epsilon(3z2-r2)-epsilon(x2-y2), and the ratio of the distances between the copper atom and the apical and planar oxygen atoms d(apex)/d(pl). In the limit of large d(apex)/d(pl) and Delta(d), OUT model is equivalent to the three-band p-d model and, in this case, large singlet-triplet splitting Delta epsilon greater than or equal to 1 eV is also observed. As the parameters decrease, a singlet-triplet crossover is observed. Two mechanisms are identified for stabilization of the tripler term B-3(1g)(0) as the ground state. It is shown that for realistic values of the parameters, reduction of the p-d model to the three-band model is limited by the low energies of the current excitations because of the presence of the lower excited B-3(1g), and (1)A(1g) cluster states. Intercluster hopping causes strong mixing of singlet and triplet states far from the Gamma point. The results of the calculations are compared with data obtained by angle-resolved photoelectron emission in Sr2CuO2Cl2. (C) 1998 American Institute of Physics.

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Держатели документа:
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Гавричков, Владимир Александрович
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18.

Ovchinnikov, S. G.
Role of zinc and nickel impurities in high-temperature superconductors / S. G. Ovchinnikov // Phys. Solid State. - 1999. - Vol. 41, Is. 4. - P. 534-538, DOI 10.1134/1.1130819. - Cited References: 32 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
PR2-XCEXCUO4+DELTA SINGLE-CRYSTALS
   SR-CU-O
   COPPER OXIDES
   MAGNETIC-PROPERTIES
   NI
   MODEL
   ZN
   SUBSTITUTION
   SCATTERING
   SPECTRUM
Аннотация: The local changes produced in the electronic structure and their effect on the physical properties of the superconducting and normal phases when zinc and nickel are substituted for copper are examined on the basis of a multiband p-d model. It is shown that strong electronic correlations suppress the S = 1 configuration of Ni2+ and cause the superposition of the S = 1/2 and S = 0 states of nickel. The change in the density of states in p- and n-type systems is studied, and the peculiarity of Zn impurity for p- type systems and Ni impurity for n-type systems is shown. The universal dependence of the T-c on the residual resistance in lightly doped superconductors and deviations from it in optimally doped systems are discussed. (C) 1999 American Institute of Physics. [S1063-7834(99)00704-2].

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Публикация на русском языке Овчинников, Сергей Геннадьевич. Роль примесей цинка и никеля в высокотемпературных сверхпроводниках [Текст] / С. Г. Овчинников // Физ. тверд. тела. - 1999. - Т. 41 Вып. 4. - С. 596-600

Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Овчинников, Сергей Геннадьевич
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19.

    Kuz'min, E. V.
    Superconductivity of strongly correlated electrons in copper and ruthenium oxides within the t-J-I model / E. V. Kuz'min, S. G. Ovchinnikov, I. O. Baklanov // J. Exp. Theor. Phys. - 1999. - Vol. 89, Is. 2. - P. 349-357, DOI 10.1134/1.558991. - Cited References: 12 . - ISSN 1063-7761
   Перевод заглавия: Сверхпроводимость сильно коррелированных электронов оксидов меди и рутения в рамках t-J-I модели

РУБ Physics, Multidisciplinary
Рубрики:
LAYERED PEROVSKITE
SR2RUO4
Аннотация: We propose a t-J-I model with direct ferromagnetic exchange I to explain the superconductivity of copper oxides and the ruthenate Sr2RuO4 on the basis of the analysis of the electronic structure of these substances. We analyze the possible p- and d-type superconducting solutions. Solutions of the s type with singlet pairings are impossible in the strong-electron-correlations regime, and p-type solutions correspond to triplet superconductivity and is formed near the ferromagnetic instability threshold in ruthenates. The solution with the d(x)(2)-y(2) symmetry near the antiferromagnetic instability threshold corresponds to copper oxides. We also discuss the reason for the high values of the superconducting transition temperature (T(c)similar to 100 K) in copper oxides and the low values (T(c)similar to 1 K) in ruthenates. (C) 1999 American Institute of Physics. [S1063- 7761(99)02208-8].

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Публикация на русском языке Сверхпроводимость сильно коррелированных электронов оксидов меди и рутения в рамках t-J-I модели [Текст] / Е. В. Кузьмин, О. Г. Бакланов, С. Г. Овчинников // Журн. эксперим. и теор. физ. - 1999. - Т. 116 Вып. 2.- С.655-670

Держатели документа:
Krasnoyarsk State Univ, Krasnoyarsk 660075, Russia
Russian Acad Sci, Siberian Branch, LV Kirenskii Inst Phys, Krasnoyarsk 660075, Russia
ИФ СО РАН

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Baklanov, I. O.
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20.

Fedorov, A. S.
Employment of curvilinear coordinates in ab initio calculations of insulators using pseudopotentials / A. S. Fedorov // Phys. Solid State. - 1999. - Vol. 41, Is. 2. - P. 213-218, DOI 10.1134/1.1131090. - Cited References: 17 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE CALCULATIONS
   ALKALINE-EARTH OXIDES
   HIGH-PRESSURE
   FORMALISM
   SOLIDS
Аннотация: The standard ab initio scheme for calculating the structure of crystals using nonlocal pseudopotentials is modified for use in curvilinear coordinates. A method for solving the Poisson equation for the Coulomb potential in a curved space in the k representation is found. It is shown in the example of calculations for crystals of insulators having an NaCl structure that the employment of a curved space permits a very significant decrease in the required size of the basis set. (C) 1999 American Institute of Physics. [S1063-7834(99)01102-8].

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Федоров, Александр Семенович
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