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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zinenko V. I., Zamkova N. G.
Заглавие : Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian
Разночтения заглавия :авие SCOPUS: Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc 0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 106, Is. 3. - P542-549. - ISSN 1063-7761, DOI 10.1134/S1063776108030138
Примечания : Cited References: 17
Предметные рубрики: RELAXOR FERROELECTRICS
PEROVSKITES
BATIO3
PBTIO3
Ключевые слова (''Своб.индексиров.''): approximation theory--ferroelectric materials--hamiltonians--mathematical models--monte carlo methods--phase transitions--ferroelectric phase transition--gordon-kim model--local-mode approximation--solid solutions
Аннотация: To describe the ferroelectric phase transition in ordered and disordered PbSc0.5Ta0.5O3 (PST) and PbSc0.5Nd0.5O3 (PSN) solid solutions, a model Hamiltonian is written in the local-mode approximation, in which long-range dipole-dipole and short-range interactions of local modes are taken into account. The Hamiltonian parameters are determined from the set of energies of a series of distorted structures, calculated within the nonempirical generalized Gordon-Kim model. The statistical mechanics of the systems with a model Hamiltonian is investigated by the Monte Carlo method. It is revealed that PSN solid solutions undergo a transition to the ferroelectric rhombohedral phase through an intermediate phase, existing in a narrow temperature range. PST solid solutions undergo a ferroelectric phase transition directly from the paraelectric cubic to the ferroelectric rhombohedral phase.
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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) : Maximova O. A., Ovchinnikov S. G., Lyashchenko S. A.
Заглавие : Analytical calculation of dielectric permittivity tensor from magneto-optical ellipsometry measurements
Коллективы : Government of the Russian Federation [075-15-2019-1886]
Место публикации : J. Phys. A: IOP PUBLISHING LTD, 2021. - Vol. 54, Is. 29. - Ст.295201. - ISSN 1751-8113, DOI 10.1088/1751-8121/abfe72. - ISSN 1751-8121(eISSN)
Примечания : Cited References: 24. - This study was supported by the Government of the Russian Federation (Agreement No. 075-15-2019-1886)
Предметные рубрики: FILMS
Аннотация: Magneto-optical ellipsometry combines ellipsometry and magneto-optical Kerr effect measurements which are two powerful techniques. The main difficulty is usually in data processing as a number of parameters should be extracted from measured ellipsometric (ψ, Δ) and magneto-ellipsometric (δψ, δΔ) parameters. Standard procedure of solving magneto-ellipsometry equations involves numerical calculations. In this paper we show that it is possible to find out all elements of dielectric permittivity tensor without numerical calculation methods. It means that the inverse problem of magneto-optical ellipsometry can be solved analytically in the case of expansion of magneto-ellipsometric parameters δψ and δΔ with respect to two small parameters. We present a full set of mathematical expressions that enable us to calculate complex refraction index and complex magneto-optical parameter of a sample from magneto-optical ellipsometry measurements, thereby obtaining diagonal and off-diagonal complex elements of dielectric permittivity tensor. This analytical approach can be used in case of the contribution from magnetism into reflection coefficients being small.
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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) : Andryushin N. D., Zinenko V. I., Pavlovskii M. S., Shinkorenko A. S.
Заглавие : Calculation and Comparison of Electronic, Vibrational, Polarization, and Magnetic Properties of Double Perovskites CaMnTi2O6 and CaFeTi2O6
Место публикации : J. Exp. Theor. Phys. - 2019. - Vol. 129, Is. 6. - P.1036-1044. - ISSN 10637761 (ISSN), DOI 10.1134/S1063776119110013
Примечания : Cited References: 18. - This work was supported by the Russian Foundation for Basic Research (project no. 18-02-00130-a)
Аннотация: Vibrational, polarization, magnetic, and electronic properties of double perovskites CaMnTi2O6 and CaFeTi2O6 with a rare type of “column” ordering of divalent metal cations have been calculated based on the density functional theory. Analysis of the crystal lattice dynamics for paraelectric phase P42/nmc of both compounds has revealed that ferroelectric instability exists only in CaMnTi2O6. It is found that the structure distortion of the paraphrase of CaMnTi2O6 in the eigenvector of the unstable polar mode leads to a structure with the P42/nmc space group. The calculated spontaneous polarization for the ferroelectric phase of CaMnTi2O6 is Ps = 25 μC/cm2. The spin-polarization calculations have shown that the ground state is ferromagnetic in the CaFeTi2O6 crystal and antiferromagnetic in the CaMnTi2O6 crystal. The exchange interaction constants have been calculated using the Heisenberg model and the mean field approximation; the phase transition temperature for each compound has been estimated.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : AIZENBERG L. A., KRAVTSOV B. A.
Заглавие : CALCULATION EXPERIMENT ON THE HIGH-RESOLUTION OF PHYSICAL DEVICES BY THE EXTRAPOLATION OF THE FOURIER SPECTRUM OF UNIDIMENSIONAL FINITE SIGNALS
Место публикации : Pisma Zhurnal Tek. Fiz.: MEZHDUNARODNAYA KNIGA, 1987. - Vol. 13, Is. 19. - P1193-1197. - ISSN 0320-0116
Примечания : Cited References: 6
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : ZAMKOVA N. G., ZINENKO V. I.
Заглавие : CALCULATION OF BX4 INTERACTION CONSTANTS IN K2SO4-TYPE CRYSTALS
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1992. - Vol. 34, Is. 9. - P2735-2747. - ISSN 0367-3294
Примечания : Cited References: 29
Предметные рубрики: SUCCESSIVE PHASE-TRANSITIONS
K2COBR4
K2SEO4
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S., Turchin P. P., Prodaivoda G. T.
Заглавие : Calculation of elastic constants of quasi-isotropic monomineral rocks
Место публикации : Izvestiya - Physics of the Solid Earth. - 1999. - Vol. 35, Is. 4. - P.282-290. - ISSN 1069-3513
Аннотация: The causes of noninvariance of the elastic modulus matrix determinant for cubic crystals were studied. It was shown that modified elastic constant matrices comply with the symmetry requirements. The higher invariants of such matrices were used to evaluate the average values of elastic properties of isotropic polycrystals. The means of the elastic constants were calculated for a series of monomineral rocks composed of homogeneous crystallites of various syngonies and were compared with results of other averaging methods and with available experimental data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S., Turchin P. P., Prodaivoda G. T.
Заглавие : Calculation of elastic constants of quasiisotropic monomineral rocks
Место публикации : Fiz. Zemli. - 1999. - Is. 3-4. - P.A32-A40. - ISSN 0002-3337
Примечания : Cited References: 20
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Zinenko V. I.
Заглавие : Calculation of lattice dynamics and spontaneous polarization of disordered solid silution thin films RbB'1/2B''1/2O3 (B' = Sc, Ga, In, Lu; B'' = Nb, Ta)
Коллективы : Воронежский государственный технический университет, Российская академия наук, International Seminar on ferroelastic physics (6; 2009 ; Sept. 22-25; Voronezh), Международный семинар по физике сегнетоэластиков (6(11); 2009 ; 22-25 сент.; Воронеж)
Место публикации : The 6th International Seminar on Ferroelastic Physics: abstract book. - Voronezh, 2009. - P.57
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pavlovskii M. S., Shinkorenko A. S., Zinenko V. I.
Заглавие : Calculation of lattice dynamics, elastic and dielectric properties of γ-BiB3O6 and δ-BiB3O6
Коллективы : Council on Grants from the President of the Russian Federation for Support of the "Leading Scientific Schools" [NSh-924.2014.2]
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 57, Is. 4. - P.675-682. - ISSN 1063, DOI 10.1134/S1063783415040241. - ISSN 10906460(eISSN)
Примечания : Cited References:14. - This study was supported by the Council on Grants from the President of the Russian Federation for Support of the "Leading Scientific Schools" (grant no. NSh-924.2014.2).
Предметные рубрики: BISMUTH BORATE BiB3O6
OPTICAL-PROPERTIES
CRYSTAL
RAMAN
Аннотация: The crystal lattice vibration frequencies, densities of phonon states, elastic moduli, and high-frequency permittivities have been calculated in terms of the density functional theory method for two polymorphs γ-BiB3O6 and δ-BiB3O6. Based on the calculated densities of phonon states, the temperature dependences of the free energies of two considered bismuth triborate modifications have been constructed, and the temperature of the phase transition between these modifications has been determined (1100 K). The structure of a possible nonpolar praphase of δ-BiB3O6 has been proposed. The polarization of δ-BiB3O6 has been estimated as 131 μC/cm2.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : ZINENKO V. I., FEDOROV A. S.
Заглавие : CALCULATION OF LONG-WAVELENGTH PHONON FREQUENCIES, OF DIELECTRIC PERMITTIVITY, AND B1-B2 PHASE-TRANSITIONS IN ALKALI-METAL HYDRIDES BY THE DENSITY-FUNCTIONAL TECHNIQUE
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1994. - Vol. 36, Is. 5. - P1357-1365. - ISSN 0367-3294
Примечания : Cited References: 17
Предметные рубрики: PRESSURE
ENERGY
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : SHABANOV V. F., KORSHUNOV M. A.
Заглавие : CALCULATION OF MIGRATION ENERGIES AND VACANCY GENERATION IN PARADIBROMOBENZENE AND PARADICHLOROBENZENE OF ALPHA-MODIFICATIONS AND BETA-MODIFICATIONS
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1995. - Vol. 37, Is. 3. - P745-747. - ISSN 0367-3294
Примечания : Cited References: 10
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14.

Вид документа :
Шифр издания :
Автор(ы) : Korshunov M.A.
Заглавие : Calculation of spectrum of lattice fluctuations in nanocrystal p- dichlorbenzene
Место публикации : http://arxiv.org/cond-mat.mes-hall /submit/367513. . - 2011
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shinkorenko A. S., Pavlovskii M. S., Zinenko V. I.
Заглавие : Calculation of the electronic structure, lattice dynamics, and optical and magnetic properties of europium tetraborate EuB4O7
Место публикации : Phys. Solid State: Maik Nauka-Interperiodica Publishing, 2016. - Vol. 58, Is. 11. - P.2300-2306. - ISSN 10637834 (ISSN), DOI 10.1134/S1063783416110329
Примечания : Cited References: 20
Аннотация: The electronic band structure, lattice vibration frequencies, and optical and magnetic properties of EuB4O7 crystal with α-SrB4O7-type structure are calculated within the density functional method. It is found that this compound is a dielectric with a band gap of the order of 4 eV. It is found that the ground state of this crystal is the state with ferromagnetic ordering of Eu2+ spins. Exchange interaction constants are calculated; the ferromagnetic ordering temperature is estimated within the molecular field approximation (Tc ≈ 1 K). The EuB4O7 compound is a magnetic pyroelectric and, hence, can exhibit magnetoelectric properties. The calculated polarization change during ferromagnetic ordering of this crystal is 3973 μC/m2. © 2016, Pleiades Publishing, Ltd.
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16.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Shinkorenko A. S., Zinenko V. I., Pavlovsky M. S.
Заглавие : Calculation of the electronic structure, lattice dynamics, optical and magnetic properties of the tetraborate crystal EuB4O7
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016): abstracts/ ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk: KIP RAS SB, 2016. - Ст.P1.35. - P.96. - ISBN 978-5-904603-06-9 (Шифр -478014040)
Примечания : References: 3
Ключевые слова (''Своб.индексиров.''): optical properties--magnetic properties
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. A., Shabanov V. F.
Заглавие : Calculation of the energy of admixture migration in paradibromobenzene-paradichlorobenzene mixed crystals due to low concentrations
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1995. - Vol. 37, Is. 11. - P.3505-3509. - ISSN 0367-3294
Примечания : Cited References: 11
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Kozhevnikov T. A., Popov M. A.
Заглавие : Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes
Коллективы : Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
Место публикации : Russ. J. Phys. Chem. B. - 2009. - Vol. 3, Is. 4. - P.679-683. - ISSN 1990-7931, DOI 10.1134/S1990793109040289
Примечания : Cited References: 27. - This work was supported by the analytical departmental program "Development of Higher Education Potential (2009-2100)" (grant 2.1.1/2584) and by the Russian Foundation for Basic Research, project no. 09-02-00324-a.
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
TEMPERATURE
TRANSITION
DYNAMICS
METALS
Аннотация: Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface-Sc atom binding energy is substantially lower.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Nikolaev S. V.
Заглавие : Calculation of the Fermi Surface with Complex Topology from Norm-Conserving Cluster Perturbation Theory for Doping Dependent Electronic Structure of the Hubbard Model
Место публикации : JETP Letters. - 2011. - Vol. 93, Is. 9. - P.517-520. - ISSN 0021-3640, DOI 10.1134/S0021364011090116
Примечания : Cited References: 27. - This work was supported by the Presidium of the Russian Academy of Sciences (program no. 18.7); the Russian Foundation for Basic Research (project nos. 09-02-00127, 10-02-90725-mob_st); Siberian Branch, Russian Academy of Sciences (Integration Project no. N40); and the Ministry of Education and Sciences of the Russian Federation (state contract no. P891, Program "Kadry").
Предметные рубрики: QUANTUM OSCILLATIONS
SUPERCONDUCTORS
EVOLUTION
Аннотация: The results of recently developed norm-conserving cluster perturbation theory for doping dependent electronic structure of the Hubbard model are reported. We have found that the momentum distribution of the spectral weight strongly depends on the broadening value delta. At delta = 0.1t, we reproduce the angle-resolved photoemission spectroscopy data, while at delta = 0.01t we obtain two quantum phase transitions. DOI: 10.1134/S0021364011090116
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylova S. N.
Заглавие : Calculation of the phonon spectrum of PbMnBO4 crystal using density functional theory
Колич.характеристики :9 с
Место публикации : Crystallogr. Rep. - 2023. - Vol. 68, Is. 5. - P.788-796. - ISSN 10637745 (ISSN), DOI 10.1134/S1063774523600436. - ISSN 1562689X (eISSN)
Примечания : Cited References: 31. - This study was supported by the Russian Foundation for Basic Research, project no. 21-52-12018 NNIO_а
Аннотация: The phonon dispersion and Raman spectrum of the PbMnBO4 ferromagnetic crystal have been calculated within the density functional theory. Imaginary phonon branches have been observed at the points Y, Z, and Г and along the X–S direction of the Brillouin zone, which indicates structural instability and a possible phase transition with variation in external factors (temperature and pressure). The shapes of vibrations and symmetry types of the normal modes of the crystal at the center of the Brillouin zone have been determined. The calculation results are compared with the experimental and theoretical spectra from other studies. It is shown that the vibrational mode of highest intensity at 692.5 cm–1 in the spectrum and the mode at 272.3 cm–1, corresponding to the experimental modes at 690.5 and 224.7 cm–1, are bending vibrations of oxygen atoms in distorted MnO6 octahedra.
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