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Zinenko, V. I.
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 / V. I. Zinenko, N. G. Zamkova // J. Exp. Theor. Phys. - 2008. - Vol. 106, Is. 3. - P. 542-549, DOI 10.1134/S1063776108030138. - Cited References: 17 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
RELAXOR FERROELECTRICS
   PEROVSKITES
   BATIO3
   PBTIO3
Кл.слова (ненормированные):
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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Держатели документа:
[Zinenko, V. I.
Zamkova, N. G.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Зиненко, Виктор Иванович
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Ab initio calculation of the parameters and band structure of the multiband p-d model for La2CuO4 / Z. V. Pchelkina [et al.] // The Physics of Metals and Metallography. - 2006. - Т. 101, №1 suppl. - P., DOI 10.1134/S0031918X06130059. - 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). . - ISSN 0031-918X. - ISSN 1531-8672
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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Держатели документа:
Center for Electronic Correlations and Magnetism,University of Augsburg
Institute of Metal Physics,Ural Division,Russian Academy of Sciences
Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences

Доп.точки доступа:
Pchelkina, Z. V.; Kondakov, D. E.; Anisimov, V. I.; Leonov, I. V.; Gavrichkov, V. A. ; Гавричков Владимир Александрович; Ovchinnikov, S. G. ; Овчинников Сергей Геннадьевич
}
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Maximova, O. A.
Analytical calculation of dielectric permittivity tensor from magneto-optical ellipsometry measurements / O. Maximova, S. Ovchinnikov, S. Lyaschenko // J. Phys. A. - 2021. - Vol. 54, Is. 29. - Ст. 295201, DOI 10.1088/1751-8121/abfe72. - Cited References: 24. - This study was supported by the Government of the Russian Federation (Agreement No. 075-15-2019-1886) . - ISSN 1751-8113. - ISSN 1751-8121

РУБ Physics, Multidisciplinary + Physics, Mathematical
Рубрики:
FILMS
Кл.слова (ненормированные):
ellipsometry -- dielectric permittivity tensor -- ferromagnetics -- transverse magneto-optical Kerr effect
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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Держатели документа:
Kirensky Inst Phys SB RAS, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Lyashchenko, S. A.; Лященко, Сергей Александрович; Максимова, Ольга Александровна; Government of the Russian Federation [075-15-2019-1886]
}
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Application of the new LDA plus GTB method for the band structure calculation of n-type cuprates / M. M. Korshunov [et al.] // Physica B. - 2006. - Vol. 378-80: International Conference on Strongly Correlated Electron Systems (SECES 05) (JUL 26-30, 2005, Vienna, AUSTRIA). - P. 459-460, DOI 10.1016/j.physb.2006.01.340. - Cited References: 11 . - ISSN 0921-4526

РУБ Physics, Condensed Matter
Рубрики:
SUPERCONDUCTIVITY
PARAMETERS
DENSITY
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia
ИФ СО РАН
L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
Institute of Metal Physics, Russian Academy, Sciences-Ural Division, GSP-170, 620219 Yekaterinburg, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Nekrasov, I. A.; Pchelkina, Z. V.; Anisimov, V. I.
}
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Calculation and Comparison of Electronic, Vibrational, Polarization, and Magnetic Properties of Double Perovskites CaMnTi2O6 and CaFeTi2O6 / N. D. Andryushin, V. I. Zinenko, M. S. Pavlovskii, A. S. Shinkorenko // J. Exp. Theor. Phys. - 2019. - Vol. 129, Is. 6. - P. 1036-1044, DOI 10.1134/S1063776119110013. - Cited References: 18. - This work was supported by the Russian Foundation for Basic Research (project no. 18-02-00130-a) . - ISSN 1063-7761
Кл.слова (ненормированные):
Antiferromagnetism -- Crystal lattices -- Density functional theory -- Electronic properties -- Ferroelectricity -- Ground state -- Iron compounds -- Perovskite -- Spin polarization
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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Публикация на русском языке Расчет и сравнение электронных, колебательных, поляризационных и магнитных свойств двойных перовскитов CaMnTi2O6 и CaFeTi2O6 [Текст] / Н. Д. Андрюшин [и др.] // Журн. эксперим. и теор. физ. - 2019. - Т. 156 Вып. 6. - С. 1137-1146

Держатели документа:
Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Scientific Center,” Siberian Branch,Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Andryushin, N. D.; Андрюшин, Никита Дмитриевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Shinkorenko, A. S.; Шинкоренко, Алексей Сергеевич
}
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AIZENBERG, L. A.
CALCULATION EXPERIMENT ON THE HIGH-RESOLUTION OF PHYSICAL DEVICES BY THE EXTRAPOLATION OF THE FOURIER SPECTRUM OF UNIDIMENSIONAL FINITE SIGNALS / L. A. AIZENBERG, B. A. KRAVTSOV // Pisma Zhurnal Tek. Fiz. - 1987. - Vol. 13, Is. 19. - P. 1193-1197. - Cited References: 6 . - ISSN 0320-0116

РУБ Physics, Applied

WOS
Доп.точки доступа:
KRAVTSOV, B. A.
}
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ZAMKOVA, N. G.
CALCULATION OF BX4 INTERACTION CONSTANTS IN K2SO4-TYPE CRYSTALS / N. G. ZAMKOVA, V. I. ZINENKO // Fiz. Tverd. Tela. - 1992. - Vol. 34, Is. 9. - P. 2735-2747. - Cited References: 29 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
SUCCESSIVE PHASE-TRANSITIONS
K2COBR4
K2SEO4

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Доп.точки доступа:
ZINENKO, V. I.
}
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Aleksandrov, K. S.
Calculation of elastic constants of quasi-isotropic monomineral rocks / K. S. Aleksandrov, P. P. Turchin, G. T. Prodaivoda // 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.

Scopus

Держатели документа:
Krasnoyarsk University, Svobodnyi prospekt 79, Krasnoyarsk, 660041, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Kiev University, Vasil'kovskaya ul. 90, Kiev, 252022, Ukraine

Доп.точки доступа:
Turchin, P. P.; Prodaivoda, G. T.; Продайвода, Георгий Трофимович; Александров, Кирилл Сергеевич
}
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Aleksandrov, K. S.
Calculation of elastic constants of quasiisotropic monomineral rocks / K. S. Aleksandrov, P. P. Turchin, G. T. Prodaivoda // Fiz. Zemli. - 1999. - Is. 3-4. - P. A32-A40. - Cited References: 20 . - ISSN 0002-3337

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Публикация на русском языке Александров, Кирилл Сергеевич. Вычисление упругих констант квазиизотропных мономинеральных пород [Текст] / К. С. Александров, П. П. Турчин, Г. Т. Продайвода // Физика Земли. - 1999. - № 4. - С. 32-40

Держатели документа:
Krasnoyarsk State Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Kiev State Univ, UA-252022 Kiev, Ukraine
ИФ СО РАН

Доп.точки доступа:
Turchin, P. P.; Турчин, Павел Петрович; Prodaivoda, G. T.; Продайвода, Георгий Трофимович; Александров, Кирилл Сергеевич
}
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10.

Zhandun, V. S.
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) / V. S. Zhandun, V. I. Zinenko // The 6th International Seminar on Ferroelastic Physics : abstract book. - Voronezh, 2009. - P. 57

Материалы конференции

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Жандун, Вячеслав Сергеевич; 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)
}
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11.

Pavlovskii, M. S.
Calculation of lattice dynamics, elastic and dielectric properties of γ-BiB3O6 and δ-BiB3O6 / M. S. Pavlovskii, A. S. Shinkorenko, V. I. Zinenko // Phys. Solid State. - 2015. - Vol. 57, Is. 4. - P. 675-682, DOI 10.1134/S1063783415040241. - 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). . - ISSN 1063. - ISSN 1090-6460. -

РУБ Physics, Condensed Matter
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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Публикация на русском языке Павловский, Максим Сергеевич. Расчет динамики решетки, упругие и диэлектрические свойства γ-BiB3O6 и δ-BiB3O6 [Текст] / М. С. Павловский, А. С. Шинкоренко, В. И. Зиненко // Физ. тверд. тела : Санкт-Петербургская издательская фирма "Наука" РАН, 2015. - Т. 57 Вып. 4. - С. 661-667

Доп.точки доступа:
Shinkorenko, A. S.; Шинкоренко, Алексей Сергеевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Павловский, Максим Сергеевич; Council on Grants from the President of the Russian Federation for Support of the "Leading Scientific Schools" [NSh-924.2014.2]
}
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12.

ZINENKO, V. I.
CALCULATION OF LONG-WAVELENGTH PHONON FREQUENCIES, OF DIELECTRIC PERMITTIVITY, AND B1-B2 PHASE-TRANSITIONS IN ALKALI-METAL HYDRIDES BY THE DENSITY-FUNCTIONAL TECHNIQUE / V. I. ZINENKO, A. S. FEDOROV // Fiz. Tverd. Tela. - 1994. - Vol. 36, Is. 5. - P. 1357-1365. - Cited References: 17 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
PRESSURE
ENERGY

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Доп.точки доступа:
FEDOROV, A. S.
}
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13.

SHABANOV, V. F.
CALCULATION OF MIGRATION ENERGIES AND VACANCY GENERATION IN PARADIBROMOBENZENE AND PARADICHLOROBENZENE OF ALPHA-MODIFICATIONS AND BETA-MODIFICATIONS / V. F. SHABANOV, M. A. KORSHUNOV // Fiz. Tverd. Tela. - 1995. - Vol. 37, Is. 3. - P. 745-747. - Cited References: 10 . - ISSN 0367-3294

РУБ Physics, Condensed Matter

WOS
Доп.точки доступа:
KORSHUNOV, M. A.
}
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14.

Calculation of spectrum of lattice fluctuations in nanocrystal p- dichlorbenzene / Korshunov M.A. // http://arxiv.org/cond-mat.mes-hall /submit/367513. . - 2011

Доп.точки доступа:
Korshunov, M.A.
}
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15.

Shinkorenko, A. S.
Calculation of the electronic structure, lattice dynamics, and optical and magnetic properties of europium tetraborate EuB4O7 / A. S. Shinkorenko, M. S. Pavlovskii, V. I. Zinenko // Phys. Solid State. - 2016. - Vol. 58, Is. 11. - P. 2300-2306, DOI 10.1134/S1063783416110329. - Cited References: 20 . - ISSN 1063-7834
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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Публикация на русском языке Шинкоренко, Алексей Сергеевич. Расчет электронной структуры, динамики решетки, оптических и магнитных свойств тетрабората европия EuB4O7 [Текст] / А. С. Шинкоренко, М. С. Павловский, В. И. Зиненко // Физ. тверд. тела : Физико-технический институт им. А. Ф. Иоффе РАН, 2016. - Т. 58 Вып. 11. - С. 2218-2223

Доп.точки доступа:
Pavlovskii, M. S.; Павловский, Максим Сергеевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Шинкоренко, Алексей Сергеевич
}
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16.

Shinkorenko, A. S.
Calculation of the electronic structure, lattice dynamics, optical and magnetic properties of the tetraborate crystal EuB4O7 / A. S. Shinkorenko, V. I. Zinenko, M. S. Pavlovsky // 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. - References: 3 . - ISBN 978-5-904603-06-9
Кл.слова (ненормированные):
Optical properties -- magnetic properties

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Pavlovsky, M. S.; Павловский, Максим Сергеевич; Шинкоренко, Алексей Сергеевич; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН

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17.

Korshunov, M. A.
Calculation of the energy of admixture migration in paradibromobenzene-paradichlorobenzene mixed crystals due to low concentrations / M. A. Korshunov, V. F. Shabanov // Fiz. Tverd. Tela. - 1995. - Vol. 37, Is. 11. - P. 3505-3509. - Cited References: 11 . - ISSN 0367-3294

РУБ Physics, Condensed Matter

WOS
Доп.точки доступа:
Shabanov, V. F.; Шабанов, Василий Филиппович; Коршунов, Михаил Анатольевич
}
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18.

Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. B. - 2009. - Vol. 3, Is. 4. - P. 679-683, DOI 10.1134/S1990793109040289. - 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. . - ISSN 1990-7931

РУБ Physics, Atomic, Molecular & Chemical
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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Держатели документа:
Institute of Natural and Humanitarian Sciences, Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Kozhevnikov, T. A.; Popov, M. A.; Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
}
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19.

Ovchinnikov, S. G.
Calculation of the Fermi Surface with Complex Topology from Norm-Conserving Cluster Perturbation Theory for Doping Dependent Electronic Structure of the Hubbard Model / S. G. Ovchinnikov, S. V. Nikolaev // JETP Letters. - 2011. - Vol. 93, Is. 9. - P. 517-520, DOI 10.1134/S0021364011090116. - 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"). . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
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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Держатели документа:
[Ovchinnikov, S. G.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Nikolaev, S. V.] Omsk State Univ, Omsk 644077, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Omsk State University, Omsk 644077, Russian Federation

Доп.точки доступа:
Nikolaev, S. V.; Овчинников, Сергей Геннадьевич
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20.

Krylova, S. N.
Calculation of the phonon spectrum of PbMnBO4 crystal using density functional theory / S. N. Krylova // Crystallogr. Rep. - 2023. - Vol. 68, Is. 5. - P. 788-796, DOI 10.1134/S1063774523600436. - Cited References: 31. - This study was supported by the Russian Foundation for Basic Research, project no. 21-52-12018 NNIO_а . - ISSN 1063-7745. - ISSN 1562-689X
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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Публикация на русском языке Крылова, Светлана Николаевна. Расчет фононного спектра кристалла PbMnBo4 в рамках теории функционала плотности [Текст] / С. Н. Крылова. - 10 с. // Кристаллография. - 2023. - Т. 68 № 5. - С. 799-808

Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Крылова, Светлана Николаевна
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