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Zhandun, V. S.
Lattice dynamics, ferroelectric and antiferroeelctric instabilities, and the ferroelectric phase transition in disordered PbB(1/2)' B(1/2)'' O(3) (B ' = Ga, In, Lu; B '' = Nb, Ta) solid solutions / V. S. Zhandun, N. G. Zamkova, V. I. Zinenko // J. Exp. Theor. Phys. - 2008. - Vol. 106, Is. 6. - P. 1109-1117, DOI 10.1134/S1063776108060101. - Cited References: 29 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
STATISTICAL-MECHANICS
   PEROVSKITES
   CRYSTALS
   ORDER
   RELAXOR
   BATIO3
   PBTIO3
Кл.слова (ненормированные):
Crystal lattices -- Ferroelectricity -- Lattice vibrations -- Solids -- Ferroelectric (barium strontium titanate) -- Ferroelectric phase transitions -- Lattice (CO) -- Lattice dynamics -- Vibration spectrum -- Ferroelectric materials
Аннотация: The lattice vibration spectra, rf permittivity, and dynamic Born charges of disordered PbB(1/2)'B(1/2)'' O(3) (B' = Ga, In, Lu; B '' = Nb, Ta) solid solutions are calculated in terms of the generalized Gordon-Kim model. All the compounds are found to have soft modes related to the center (Gamma(15)) and boundary point R (R(15)) of the Brillouin zone; the frequencies of these modes are close. The ferroelectric phase transition temperatures and the spontaneous polarization in the ferroelectric phase are calculated for the solid solutions using a model Hamiltonian in the local mode approximation and the Monte Carlo method. These temperatures for the tantalum compounds are found to be higher than for the niobium compounds, and temperature t(s) increases with the atomic number of ion B'. A model where the antiferroelectric state is related to the condensation of modes Gamma(15) and R(15) is proposed. It is found that, for all compounds except for PbSc(1/2)Nb(1/2)O(3) and PbSc(1/2)Ta(1/2)O(3), the ferroelectric phase, which is only related to the condensation of mode R(15), and the antiferroelectric phase have similar energies. In PbIn(1/2)Ta(1/2)O(3), the antiferroelectric phase turns out to be energetically favorable.

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Держатели документа:
[Zhandun, V. S.
Zamkova, N. G.
Zinenko, V. I.] 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, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zinenko, V. I.; Зиненко, Виктор Иванович; Жандун, Вячеслав Сергеевич
}
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Vetrov, S. Ya.
Surface vibrations of FCC crystals with surface relaxation / S. Ya. Vetrov, V. F. Shabanov, M. E. Smokotin // Fiz. Tverd. Tela. - 1990. - Vol. 32, Is. 11. - P. 3240-3244. - Cited References: 11 . - ISSN 0367-3294

РУБ Physics, Condensed Matter

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Доп.точки доступа:
Shabanov, V. F.; Шабанов, Василий Филиппович; Smokotin, M. E.; Ветров, Степан Яковлевич
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Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions / A. E.J. Hoffman, I. Senkovska, J. Wieme [et al.] // J. Mater. Chem. A. - 2022. - Vol. 10, Is. 33. - P. 17254-17266, DOI 10.1039/d2ta01678h. - Cited References: 80. - This work was financially supported by the Fund for Scientific Research Flanders (FWO), the Research Board of the Ghent University (BOF), the Deutsche Forschungsgemeinschaft (DFG, project number 448809307), and the Russian Foundation for Basic Research (RFBR, project number 21-52-12018). The authors thank Kerstin Zechel for sample synthesis. The computational resources and services used in this work were provided by the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government . - ISSN 2050-7488
Кл.слова (ненормированные):
Calculations -- Crystalline materials -- Lattice vibrations -- Phonons -- Vibration analysis -- Ab initio -- Building blockes -- Dynamics calculations -- Low-frequency phonon -- Metalorganic frameworks (MOFs) -- Phase transition mechanisms -- Porous crystals -- Rigid unit modes -- Terahertz spectrum -- Unfoldings -- Organometallics
Аннотация: Phase transitions in flexible metal-organic frameworks or soft porous crystals are mediated by low-frequency phonons or rigid-unit modes. The alteration of specific building blocks may change the lattice dynamics of these frameworks, which can influence the phase transition mechanism. In this work, the impact of building block substitution on the rigid-unit modes in flexible MIL-53 analogs with a winerack topology will be investigated via ab initio lattice dynamics calculations. First, the accuracy of the theoretical simulations is verified via experimental Raman measurements, which provide unique fingerprint vibrations in the terahertz range to characterize the phase transition. Following analysis of the low-frequency vibrations shows that there exists a set of universal rigid-unit modes inducing translations and/or rotations of the building blocks. The theoretical results demonstrate that linker substitutions have a large effect on the rigid-unit mode frequencies, whereas this is less so for inorganic chain substitutions. These findings may help to rationally tune the phonon frequencies in soft porous crystals.

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Держатели документа:
Center for Molecular Modeling, Ghent University, Technologiepark 46, Zwijnaarde, 9052, Belgium
Inorganic Chemistry I, Technische Universitat Dresden, Bergstra?e 66, Dresden, 01187, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Hoffman, A. E.J.; Senkovska, I.; Wieme, J.; Krylov, A. S.; Крылов, Александр Сергеевич; Kaskel, S.; Van Speybroeck, V.
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    Tuning terahertz vibrations to control flexibility in soft porous crystals / A. E. J. Hoffman, J. Wieme, I. Senkovska [et al.] // 4th European conference on metal organic frameworks and porous polymers : Programme and book of abstracts. - 2021. - Ст. P-74 (S3P15). - Cited References: 7 . - ISBN 978-83-951195-7-6
   Перевод заглавия: Настройка терагерцовых колебаний для контроля гибкости мягких пористых кристаллов

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Доп.точки доступа:
Hoffman, A. E. J.; Wieme, J.; Senkovska, I.; Krylov, A. S.; Крылов, Александр Сергеевич; Rogge, S. M. J.; Kaskel, S.; Speybroeck, V. V.; European conference on metal organic frameworks and porous polymers(4 ; 2021 ; Sept. 13-15 ; Kraków, Poland (virtual))
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Tanner, G.
Wave Intensity Distributions in Complex Structures / G. . Tanner, D. J. Chappell, D. N. Maksimov // Acta Phys. Pol. A. - 2011. - Vol. 120, Is. 6A. - P. A172-A177. - Cited References: 19 . - ISSN 0587-4246

РУБ Physics, Multidisciplinary
Рубрики:
STATISTICAL ENERGY ANALYSIS
   HIGH-FREQUENCIES
   SYSTEMS
   VIBRATIONS
Аннотация: The vibro-acoustic response of mechanical structures can in general be well approximated in terms of linear wave equations. Standard numerical solution methods comprise the finite or boundary element method in the low frequency regime and statistical energy analysis in the high-frequency limit. Major computational challenges are posed by the so-called mid-frequency problem - that is, composite structures where the local wavelength may vary by orders of magnitude across the components. Recently, a new approach towards determining the distribution of mechanical and acoustic wave energy in complex built-up structures improving on standard statistical energy analysis has been proposed. The technique interpolates between statistical energy analysis and ray tracing containing both these methods as limiting cases. The method has its origin in studying solutions of wave equation with an underlying chaotic ray-dynamics - often referred to as wave chaos. Within the new theory dynamical energy analysis - statistical energy analysis is identified as a low resolution ray tracing algorithm and typical statistical energy analysis assumptions can be quantified in terms of the properties of the ray dynamics. We have furthermore developed a hybrid statistical energy analysis/finite element method based on random wave model assumptions for the short-wavelength components. This makes it possible to tackle mid-frequency problems under certain constraints on the geometry of the structure. Dynamical energy analysis and statistical energy analysis/finite element method calculations for a range of multi-component model systems will be presented. The results are compared with both statistical energy analysis results and finite element method as well as boundary element method calculations. Dynamical energy analysis emerges as a numerically efficient method for calculating mean wave intensities with a high degree of spatial resolution and capturing long range correlations in the ray dynamics.

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Доп.точки доступа:
Chappell, D. J.; Maksimov, D. N.; Максимов, Дмитрий Николаевич; Workshop on Quantum Chaos and Localisation Phenomena(5 ; 2011 ; May ; 20-22 ; Warsaw)
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Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy / A. S. Oreshonkov [et al.] // J. Phys.: Condens. Matter. - 2018. - Vol. 30, Is. 25. - Ст. 255901, DOI 10.1088/1361-648X/aac452. - Cited References: 39. - The reported study was funded by RFBR according to the research project No. 17-52-53031 and 16-02-00102. It was partially supported by the Ministry of Education and Science of the Russian Federation and the 'Krasnoyarsky regional fund of scientific support and scientific-technical activity'. The computations were performed using facilities of the Computational Centre of the Research Park of St. Petersburg State University. . - ISSN 0953-8984. - ISSN 1361-648X

РУБ Physics, Condensed Matter
Рубрики:
CRYSTAL-STRUCTURE
   NEUTRON-DIFFRACTION
   NANOPARTICLES
   CONDUCTIVITY
Кл.слова (ненормированные):
LaF3 -- tysonite structure -- DFT -- electronic structure -- lattice vibrations -- Raman spectroscopy
Аннотация: Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm−1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.

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Держатели документа:
RAS, SB, KSC, Fed Res Ctr,Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660079, Russia.
Ioffe Inst, St Petersburg 194021, Russia.

Доп.точки доступа:
Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Roginskii, E. M.; Krylov, A. S.; Крылов, Александр Сергеевич; Ershov, A. A.; Ершов, Александр Андреевич; Voronov, V. N.; Воронов, Владимир Николаевич; RFBR [17-52-53031, 16-02-00102]; Ministry of Education and Science of the Russian Federation; Krasnoyarsky regional fund of scientific support and scientific-technical activity
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Peculiarity of the ferromagnetic and spin-wave resonance in exchangecoupled NiFe/X/NiFe three layer structures (X = Ag, Cu, DyCo) / R. S. Iskhakov [et al.] // Diffusion and Defect Data Pt.B: Solid State Phenomena. - 2012. - Vol. 190. - P. 459-462, DOI 10.4028/www.scientific.net/SSP.190.459 . - ISBN 1. - ISBN 9783037854365
Кл.слова (ненормированные):
Acoustic mode -- Exchange coupling -- Ferromagnetic resonance -- Magnetic films -- Optic mode -- Sandwich -- Spin-wave resonance -- Mode number -- Optic modes -- Optical satellites -- Resonance field -- Sandwich -- Spin-wave mode -- Spin-wave resonance -- Three-layer structures -- Exchange coupling -- Ferromagnetic resonance -- Lattice vibrations -- Magnetic films -- Magnetic materials -- Spin waves -- Resonance
Аннотация: FMR and SWR spectra of exchange-coupled structures NiFe/Cu/NiFe, NiFe/Ag/NiFe and NiFe/DyCo/NiFe have been investigated. We revealed that the optical satellites of the exchange spin-wave modes are characterized not by the standard Kittle-dependence but by their own resonance field dependence on the mode number: Hr opt(n)?n 5/2. В© (2012) Trans Tech Publications.

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Доп.точки доступа:
Iskhakov, R. S.; Исхаков, Рауф Садыкович; Stolyar, S. V.; Столяр, Сергей Викторович; Yakovchuk, V.Yu.; Яковчук, Виктор Юрьевич; Chizhik, M. V.; Moscow International Symposium on Magnetism(5 ; 2011 ; Aug. ; 21-25 ; Moscow)
}
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    Orlov, V. A.
    Spectrum of collective vibrations of vortex domain walls in a ferromagnetic nanostripe array / V. A. Orlov, G. S. Patrin, I. N. Orlova // Eur. Phys. J. B. - 2022. - Vol. 95, Is. 3. - Ст. 52, DOI 10.1140/epjb/s10051-022-00315-y. - Cited References: 32. - The study was carried out within the state assignment of the Ministry of Science and Higher Education of the Russian Federation, theme no. FSRZ-2020-0011 . - ISSN 1434-6028
   Перевод заглавия: Спектр коллективных колебаний вихревых доменных стенок в массиве ферромагнитных нанолент
Кл.слова (ненормированные):
Domain walls -- Ferromagnetic materials -- Magnetostatics -- Vortex flow
Аннотация: A problem of the spectrum of the collective periodic motion of vortex domain walls in a system of parallel ferromagnetic nanostripe is theoretically solved. The magnetic subsystems of stripes are coupled by the magnetostatic interaction. The effect of the distribution of vortex core polarities and chiralities on the character of periodic motion and the spectrum of collective modes of the nanostripe magnetization is discussed. Analytical expressions for the dispersion law and damping parameter of the collective periodic motion of vortex domain walls are obtained.

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Держатели документа:
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Russian Academy of Sciences, Siberian Branch, Krasnoyarsk, 660036, Russian Federation
Krasnoyarsk State Pedagogical University after V.P. Astaf’ev, Krasnoyarsk, 660049, Russian Federation

Доп.точки доступа:
Patrin, G. S.; Патрин, Геннадий Семёнович; Orlova, I. N.; Орлов, Виталий Александрович
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Oreshonkov, A. S.
Structural features of Y2O2SO4 via DFT calculations of electronic and vibrational properties / A. S. Oreshonkov, Y. G. Denisenko // Materials. - 2021. - Vol. 14, Is. 12. - Ст. 3246, DOI 10.3390/ma14123246. - Cited References: 44 . - ISSN 1996-1944
Кл.слова (ненормированные):
Yttrium oxysulfate -- DFT -- Lattice dynamics -- Infrared -- Raman -- Vibrations -- Y2O2SO4
Аннотация: The traditional way for determination of molecular groups structure in crystals is the X-Ray diffraction analysis and it is based on an estimation of the interatomic distances. Here, we report the analysis of structural units in Y2O2SO4 using density functional theory calculations of electronic properties, lattice dynamics and experimental vibrational spectroscopy. The Y2O2SO4 powder was successfully synthesized by decomposition of Y2(SO4)3 at high temperature. According to the electronic band structure calculations, yttrium oxysulfate is a dielectric material. The difference between the oxygen–sulfur and oxygen–yttrium bond nature in Y2O2OS4 was shown based on partial density of states calculations. Vibrational modes of sulfur ions and [Y2O22+] chains were obtained theoretically and corresponding spectral lines observed in experimental Infrared and Raman spectra.

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Держатели документа:
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Department of General and Special Chemistry, Industrial University of Tyumen, Tyumen, 625000, Russian Federation

Доп.точки доступа:
Denisenko, Y. G.; Орешонков, Александр Сергеевич
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10.

Manifestation of Vacancies in a Spectrum of Organic Molecular Crystal Lattice Vibrations [Текст] / M. A. Korshunov // arXiv. - 2008. - Ст. 0802.2480

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Доп.точки доступа:
Korshunov, M.A.
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