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A raman study of hydrostatic pressure induced phase transitions in Rb2KInF6 crystals / A. N. Vtyurin [et al.] // Phys. Solid State. - 2012. - Vol. 54, Is. 5. - P. 934-936, DOI 10.1134/S1063783412050472. - Cited References: 16. - This study was supported by the Russian Foundation for Basic Research (project nos. 11-02-98002-r_sibir' and 09-02-00062), the Siberian Branch of the Russian Academy of Sciences (integration project no. 101), and the Council on Grants from the President of the Russian Federation (grant no. HSh-4645.2010.2). . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
LATTICE-DYNAMICS
ELPASOLITES
SPECTRA
Аннотация: The Raman spectra of the elpasolite (Rb2KInF6) crystal have been studied in the pressure range from 0 to 5.3 GPa at a temperature of 295 K. A phase transition at a pressure of approximately 0.9 GPa has been found. An analysis of the variations in the spectral parameters has led to the conclusion that the phase transition to a distorted phase is accompanied by the doubling of the volume of the primitive cell of the initial cubic phase. Numerical calculations of the lattice dynamics in the Rb2KInF6 crystal have been performed. The numerical simulation has established that the phase transition at a pressure of 0.9 GPa is associated with condensation of the F (lg) mode. A probable high-pressure phase is the phase with space group C2/m.

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Публикация на русском языке Исследование фазовых переходов в кристалле Rb2KInF6, индуцированных гидростатическим давлением, методом комбинационного рассеяния света // Физика твердого тела : Физико-технический институт им. А.Ф.Иоффе РАН, 2012. - Т. 54, Вып. 5. - С. 880-882. - ISSN 0367-3294

Держатели документа:
[Vtyurin, A. N.
Krylov, A. S.
Krylova, S. N.
Oreshonkov, A. S.
Voronov, V. N.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Goryainov, S. V.] Russian Acad Sci, Siberian Branch, Inst Mineral & Petrog, Novosibirsk 630090, Russia

Доп.точки доступа:
Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylov, A. S.; Крылов, Александр Сергеевич; Goryainov, S. V.; Горяйнов, Сергей Владимирович; Krylova, S. N.; Крылова, Светлана Николаевна; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Voronov, V. N.; Воронов, Владимир Николаевич
}
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Kolovsky, A. R.
A remark on the problem of quantum-classical correspondence in the case of chaotic dynamics - reply / A. R. Kolovsky // Europhys. Lett. - 1995. - Vol. 29, Is. 8. - P. 655-655, DOI 10.1209/0295-5075/29/8/012. - Cited References: 1 . - ISSN 0295-5075

РУБ Physics, Multidisciplinary

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Доп.точки доступа:
Коловский, Андрей Радиевич
}
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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
LONG CYCLE LIFE
   CORE-LEVEL SPECTROSCOPY
   CARBON-COATED SILICON
   AUGMENTED-WAVE METHOD
   ION BATTERIES
   MOLECULAR-DYNAMICS
   INTERATOMIC POTENTIALS
   ELECTRONIC-STRUCTURE
   CRYSTALLINE SILICON
   SI(100)2X1 SURFACE
Кл.слова (ненормированные):
Li-ion batteries -- Silicon -- Surface diffusion -- Li diffusion -- Density functional theory -- Molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
}
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Maksimov, E. G.
Ab initio calculations of the physical properties of ionic crystals / E. G. Maksimov, V. I. Zinenko, N. G. Zamkova // Phys. Usp. - 2004. - Vol. 47, Is. 11. - P. 1075-1099, DOI 10.1070/PU2004v047n11ABEH001796. - Cited References: 90 . - ISSN 1063-7869

РУБ Physics, Multidisciplinary
Рубрики:
STRUCTURAL PHASE-TRANSITION
   LOCAL-FIELD CORRECTIONS
   INDUCED BREATHING MODEL
   ZINC-BLENDE STRUCTURE
   ELECTRON-GAS THEORY
   LATTICE-DYNAMICS
   MICROSCOPIC CALCULATIONS
   MACROSCOPIC POLARIZATION
   STATISTICAL-MECHANICS
   1ST-PRINCIPLES THEORY
Аннотация: First-principles calculations of the physical properties of ionic crystals are reviewed. Two markedly different approaches within the framework of the density functional theory are described. In one of them, the electron spectrum and wave functions are treated within the standard band picture based on the solution of Kohn-Sham equations. In the second approach, the total electron density of a crystal is represented as a super-position of the densities of individual ions. The problem of determining the electric polarization of a crystal is discussed for each approach. It is shown that it is the use of Bloch functions rather than the physics of the phenomenon that complicates the solution of this problem within the Kohn-Sham framework. The deformable and polarizable ion model is described in detail, and its application to calculating many properties of ionic crystals, including the lattice dynamics and structural stability of crystal phases, is discussed.

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Держатели документа:
Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
P N Lebedev Physics Institute, Russian Academy of Sciences, Leninskii prosp. 53, 119991 Moscow, Russian Federation
L V Kirenskii Inst. of Phys., Siberian Division, Russian Academy of Sciences, Akademgorodok, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Zamkova, N. G.; Замкова, Наталья Геннадьевна
}
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    Kuzubov, A. A.
    Ab initio investigation of a new boron nitride allotrope / A. A. Kuzubov, L. V. Tikhonova, A. S. Fedorov // Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P. 1282-1285, DOI 10.1002/pssb.201350389. - Cited References: 31. - We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations. . - ISSN 0370-1972. - ISSN 1521-3951
Рубрики:
AUGMENTED-WAVE METHOD
   MOLECULAR-DYNAMICS
   TRANSITION
   METALS
Кл.слова (ненормированные):
boron nitride -- computational materials science -- density functional theory -- elastic properties -- superhard materials
Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a band gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Tikhonova, L. V.; Fedorov, A. S.; Федоров, Александр Семенович; Кузубов, Александр Александрович; Russian Foundation for Basic Research [12-02-00640]
}
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Fedorov, A. S.
Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system / A. S. Fedorov, P. B. Sorokin, A. A. Kuzubov // Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P. 1546-1551, DOI 10.1002/pssb.200844155. - Cited References: 31 . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   MOLECULAR-DYNAMICS
   ROOM-TEMPERATURE
   STORAGE
   ENERGY
   THERMODYNAMICS
   GRAPHITE
   DENSITY
   POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Держатели документа:
[Fedorov, Alexander S.
Sorokin, Pavel B.
Kuzubov, Alexander A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Fedorov, Alexander S.] Moscow Railroad Transport Engn Inst, Krasnoyarsk 660028, Russia
[Sorokin, Pavel B.
Kuzubov, Alexander A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok, 660036 Krasnoyarsk, Russian Federation
Railroad Transport Institute, 660028 Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodniy av, 660041 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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Fedorov, A. S.
Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles / A. S. Fedorov, M. V. Serzhantova, A. A. Kuzubov // J. Exp. Theor. Phys. - 2008. - Vol. 107, Is. 1. - P. 126-132, DOI 10.1134/S1063776108070121. - Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
TRANSITION
METALS
Кл.слова (ненормированные):
Adsorption -- Gas adsorption -- Hydrogen -- Light metals -- Magnesium -- Nonmetals -- Hydrogen adsorption -- Magnesium hydrides -- Magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x < 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.

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Держатели документа:
[Fedorov, A. S.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Akademgorodok, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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Analysis of optical and magnetooptical spectra of Fe5Si3 and Fe3Si magnetic silicides using spectral magnetoellipsometry / S. A. Lyashchenko [et al.] // J. Exp. Theor. Phys. - 2015. - Vol. 120, Is. 5. - P. 886-893, DOI 10.1134/S1063776115050155. - Cited References:31. - This study was financially supported by the Ministry of Education and Science of the Russian Federation (state assignment no. 16.663.2014K, agreement no. 14.604.21.0002 (RFMEFI60414X0002), and contract no. 02.G25.31.0043), the Program is Support of Leading Scientific Schools (project no. NSh-2886.2014.2), and the Russian Foundation for Basic Research (project nos. 13-02-01265 and 14-02-31309). . - ISSN 1063. - ISSN 1090-6509. -

РУБ Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   AUGMENTED-WAVE METHOD
   FILMS
   ELLIPSOMETRY
Аннотация: The optical, magnetooptical, and magnetic properties of polycrystalline (Fe5Si3/SiO2/Si(100)) and epitaxial Fe3Si/Si(111) films are investigated by spectral magnetoellipsometry. The dispersion of the complex refractive index of Fe5Si3 is measured using multiangle spectral ellipsometry in the range of 250–1000 nm. The dispersion of complex Voigt magnetooptical parameters Q is determined for Fe5Si3 and Fe3Si in the range of 1.6–4.9 eV. The spectral dependence of magnetic circular dichroism for both silicides has revealed a series of resonance peaks. The energies of the detected peaks correspond to interband electron transitions for spin-polarized densities of electron states (DOS) calculated from first principles for bulk Fe5Si3 and Fe3Si crystals.

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Публикация на русском языке Исследование оптических и магнитооптических спектров магнитных силицидов Fe5Si3 и Fe3Si методом спектральной магнитоэллипсометрии [Текст] / С. А. Лященко [и др.] // Журн. эксперим. и теор. физ. : Наука, 2015. - Т. 147 Вып. 5. - С. 1023–1031

Держатели документа:
Reshetnikov Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Rzhanov Inst Semicond Phys, Siberian Branch, Novosibirsk 630090, Russia.
Russian Acad Sci, Inst Automat & Control Proc, Far East Branch, Vladivostok 690041, Russia.
Far Eastern State Transport Univ, Khabarovsk 680021, Russia.

Доп.точки доступа:
Lyashchenko, S. A.; Лященко, Сергей Александрович; Popov, Z. I.; Попов, Захар Иванович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Popov, E. A.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Shamirzaev, T. S.; Latyshev, A. V.; Saranin, A. A.; Ministry of Education and Science of the Russian Federation [16.663.2014K, 14.604.21.0002 (RFMEFI60414X0002), 02.G25.31.0043]; Russian Foundation for Basic Research [13-02-01265, 14-02-31309]
}
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Antiferromagnetic resonance and magnetic anisotropy in PrxY1−xFe3(BO3)4 crystals in the region of the magnetic structure transformation “easy axis – easy plane” / A. I. Pankrats, S. M. Zharkov, G. M. Zeer, I. A. Gudim // J. Alloys Compd. - 2022. - Vol. 909. - Ст. 164821, DOI 10.1016/j.jallcom.2022.164821. - Cited References: 37. - The authors acknowledge the assistance of R. Mironov in some resonance measurements. The SEM and EDS investigations were conducted in the SFU Joint Scientific Center supported by the State assignment (#FSRZ-2020–0011) of the Ministry of Science and Higher Education of the Russian Federation . - ISSN 0925-8388
Кл.слова (ненормированные):
Magnetically ordered materials -- Rare earth alloys and compounds -- Spin dynamics -- Anisotropy -- Magnetic measurements -- Scanning electron microscopy, SEM
Аннотация: The spin dynamics, magnetic structures and magnetic anisotropy of single crystals PrxY1−xFe3(BO3)4 have been studied using antiferromagnetic resonance (AFMR) in a wide range of frequencies, magnetic fields, and temperatures. The frequency-field dependences of AFMR for the crystals with x = 0.25 and 0.45 are characteristic of antiferromagnets with the easy plane (EP) anisotropy. The crystals with x = 0.75 and 1.0 exhibit frequency-field dependences that are typical for antiferromagnets with the easy axis (EA) anisotropy. In these crystals, a significant decrease in the effective anisotropy fields of praseodymium upon the transition to the spin-flop state has been found. It is shown that this is the main reason for the large lability intervals, within which the regions of coexistence of the collinear and spin-flop states overlap. In the crystal with x = 0.67, the magnetic field applied along the trigonal axis of the crystal leads to the spin reorientation transition from the EA to the EP state. A magnetic phase diagram of the states on the plane "magnetic field - temperature" is built. In this crystal, the effective anisotropy field of praseodymium also decreases upon the transition to the field-induced EP state. Diamagnetic dilution of the praseodymium subsystem leads to the contribution of this subsystem to the total anisotropy field depending almost linearly on the praseodymium concentration.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50/38, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, 79 Svobodny st., Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Pankrats, A. I.; Панкрац, Анатолий Иванович; Zharkov, S. M.; Жарков, Сергей Михайлович; Zeer, G. M.; Gudim, I. A.; Гудим, Ирина Анатольевна
}
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10.

Atomic current across an optical lattice / A. V. Ponomarev [et al.] // Phys. Rev. Lett. - 2006. - Vol. 96, Is. 5. - Ст. 50404, DOI 10.1103/PhysRevLett.96.050404. - Cited References: 18 . - ISSN 0031-9007

РУБ Physics, Multidisciplinary

Кл.слова (ненормированные):
Crystal lattices -- Electric conductance -- Fermions -- Switches -- Atomic current -- Microscopic dynamics -- Optical lattices -- Atomic physics
Аннотация: We devise a microscopic model for the emergence of a collision-induced, fermionic atomic current across a tilted optical lattice. Tuning the-experimentally controllable-parameters of the microscopic dynamics allows us to switch from Ohmic to negative differential conductance.

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Держатели документа:
Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Tech Univ Munich, Dept Phys, D-85747 Garching, Germany
ИФ СО РАН
Max-Planck-Institut fur Physik Komplexer Systeme, Nothnitzer Stra?e 38, 01187 Dresden, Germany
Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation
Physik Department, Technische Universitat Munchen, James-Franck-Stra?e, 85747 Garching, Germany

Доп.точки доступа:
Ponomarev, A. V.; Madronero, J.; Kolovsky, A. R.; Коловский, Андрей Радиевич; Buchleitner, A.
}
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11.

Atomic structure and physical properties of fused porphyrin nanoclusters / P. V. Avramov [et al.] // J. Porphyr. Phthalocyanines. - 2014. - Vol. 18, Is. 7. - P. 552-568, DOI 10.1142/S1088424614500291. - Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions. . - ISSN 1088-4246. - ISSN 1099-1409

РУБ Chemistry, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   HOLONOMIC QUANTUM COMPUTATION
   INITIO MOLECULAR-DYNAMICS
   VAPOR ABSORPTION SPECTRA
   BORON-NITRIDE NANOTUBES
   ELECTRONIC-STRUCTURE
   REDOX REACTIONS
   EXCITED-STATES
   SPIN-STATES
   GRAPHENE
Кл.слова (ненормированные):
nanoclusters -- fused porphyrins -- electronic structure -- mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.

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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Tomsk State Univ, Tomsk 634050, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Ohtomo, M.; Entani, S.; Matsumoto, Y.; Eleseeva, N. S.; Елисеева, Наталья Сергеевна; Pomogaev, V. A.; Naramoto, H.; JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
}
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12.

Avramov, P. V.
Atomic-core dynamics and the electronic structure of some endo- and exohedral complexes of fullerenes with light elements / P. V. Avramov, S. A. Varganov, S. G. Ovchinnikov // Phys. Solid State. - 2000. - Vol. 42, Is. 11. - P. 2168-2175, DOI 10.1134/1.1324059. - Cited References: 39 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
M-AT-C-60 ENDOHEDRAL COMPLEXES
   MOLECULAR-DYNAMICS
   PHASE-TRANSITION
   AB-INITIO
   SOLID C60
   C-60
   IONS
Аннотация: The atomic and electronic structure of some endo-, exo-, and endo-exohedral complexes of the fullerene C-60 with various guest atoms and molecules (He-n, H-2, and Li-2) are investigated using semiempirical and nonempirical quantum-chemical methods. The atomic core dynamics is studied by the method of molecular dynamics. It is shown that guest atoms and molecules in fullerene polyhedra acquire an orbital angular momentum due to the correlated motion of nuclei above the low-energy barriers of the potential surface within the carbon polyhedron even at low temperatures (from 4 to 78 K). The emergence of orbital angular momenta of nuclei of guest atoms and molecules is attributed to a change in the contribution of the orbital angular momentum of electrons to the potential surface of the complexes. The motion of Li ions in a polyhedron leads to blurring of the top of the valence band and to the emergence of a charge polarization wave in the carbon polyhedron. (C) 2000 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Kirenskii Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Univ, Krasnoyarsk, Russia
Krasnoyarsk State Univ, Krasnoyarsk 660062, Russia
ИФ СО РАН

Доп.точки доступа:
Varganov, S. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
}
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13.

Pavlovskii, M. S.
Band structure, lattice dynamics and magnetoelectric properties of double perovskite La2CuTiO6 / M. S. Pavlovskii, A. S. Shinkorenko, V. I. Zinenko // VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016) : abstracts / ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk : KIP RAS SB, 2016. - Ст. P3.17. - P. 201 . - ISBN 978-5-904603-06-9
Кл.слова (ненормированные):
lattice dynamics -- magnetoelectrics

Доп.точки доступа:
Shinkorenko, A. S.; Шинкоренко, Алексей Сергеевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Павловский, Максим 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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14.

Bloch Dynamics of Interacting Cold Atoms [Text] / A. R. Kolovsky, H. J. Korsch // International Seminar and Workshop on Nonlinear Phenomena in Degenerate Quantum Gases, Ourense, Spain April : Conference Abstracts. - 2010. - P46

Доп.точки доступа:
Kolovsky, A.R.; Korsch, H.J.; International Seminar and Workshop on Nonlinear Phenomena in Degenerate Quantum Gases(2010 ; Apr. ; Ourense, Spain)
}
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15.

    Bloch oscillations of Bose-Einstein condensates: Quantum counterpart of dynamical instability / A. R. Kolovsky, H. J. Korsch, E. M. Graefe // Phys. Rev. A. - 2009. - Vol. 80, Is. 2, DOI 10.1103/PhysRevA.80.023617. - Cited Reference Count: 35. - Гранты: We thank D. Witthaut and F. Trimborn for valuable comments. Support from the Deutsche Forschungsgemeinschaft via the Graduiertenkolleg "Nichtlineare Optik und Ultrakurzzeitphysik" is gratefully acknowledged. - Финансирующая организация: Deutsche Forschungsgemeinschaft . - ISSN 1050-2947
Рубрики:
OPTICAL LATTICE
   ATOMS
Кл.слова (ненормированные):
Bloch dynamics -- Bloch oscillations -- Bogoliubov -- Bose-Einstein condensates -- Chaotic dynamics -- Cold atoms -- Decoherence -- Dinger equation -- Dynamical instabilities -- Equipartition -- Hubbard -- Mean-field -- Optical lattices -- Quantum counterpart -- Quasi-one-dimensional -- Quasimomentum -- Bose-Einstein condensation -- Hamiltonians -- Nonlinear equations -- Steam condensers -- Stability
Аннотация: We study the Bloch dynamics of a quasi-one-dimensional Bose-Einstein condensate of cold atoms in a tilted optical lattice modeled by a Hamiltonian of Bose-Hubbard type. The corresponding mean-field system described by a discrete nonlinear Schrodinger equation can exhibit dynamical (or modulation) instability due to chaotic dynamics and equipartition over the quasimomentum modes. It is shown that these phenomena are related to Bogoliubov's depletion of the Bose-Einstein condensate and a decoherence of the condensate in the many-particle description. Three types of dynamics are distinguished: (i) decaying oscillations in the region of dynamical instability and (ii) persisting Bloch oscillations or (iii) periodic decay and revivals in the region of stability.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660036, Russia
Tech Univ Kaiserslautern, Fachbereich Phys, D-67653 Kaiserslautern, Germany

Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич; Korsch, H. J.; Graefe, E. M.
}
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16.

Kolovsky, A. R.
Bose-Einstein Condensates on Tilted Lattices: Co herent, chaotic, and subdiffusive dynamics [Text] / Kolovsky A.R., Gomez E.A., Korsch H.J. // Phys. Rev. A. - 2010. - Vol. 81. - P025603-4

Держатели документа:
Института физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Gomez, E.A.; Korsch, H.J.; Коловский, Андрей Радиевич
}
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17.

    Kolovsky, A. R.
    Bose-Hubbard Hamiltonian: Quantum chaos approach / A. R. Kolovsky // Int. J. Mod. Phys. B. - 2016. - Vol. 30, Is. 10. - Ст. 1630009, DOI 10.1142/S0217979216300097. - Cited References:42 . - ISSN 0217-9792. - ISSN 1793-6578
   Перевод заглавия: Гамильтониан Бозе-Хаббарда: подход с точки зрения квантового хаоса

РУБ Physics, Applied + Physics, Condensed Matter + Physics, Mathematical
Рубрики:
Optical lattice
   Dynamics
   Atoms
   States
   Model
Кл.слова (ненормированные):
Cold atoms in optical lattices -- quantum transport -- nonlinear dynamics and chaos
Аннотация: We discuss applications of the theory of quantum chaos to one of the paradigm models of many-body quantum physics - the Bose-Hubbard (BH) model, which describes, in particular, interacting ultracold Bose atoms in an optical lattice. After preliminary, pure quantum analysis of the system we introduce the classical counterpart of the BH model and the governing semiclassical equations of motion. We analyze these equations for the problem of Bloch oscillations (BOs) of cold atoms where a number of experimental results are available. The paper is written for nonexperts and can be viewed as an introduction to the field.

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Доп.точки доступа:
Коловский, Андрей Радиевич
}
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18.

Sadreev, A. F.
Bound states in the continuum in open quantum billiards with a variable shape / A. F. Sadreev, E. N. Bulgakov, I. . Rotter // Phys. Rev. B. - 2006. - Vol. 73, Is. 23. - Ст. 235342, DOI 10.1103/PhysRevB.73.235342. - Cited References: 24 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
TRANSMISSION
   RESONANCES
   ELECTRON
   DYNAMICS
Аннотация: We show the existence of bound states in the continuum (BICs) in quantum billiards (QBs) that are opened by attaching single-channel leads to them. They may be observed by varying an external parameter continuously, e.g., the shape of the QB. At some values of the parameter, resonance states with vanishing decay width (the BICs) occur. They are localized almost completely in the interior of the closed system. The phenomenon is shown analytically to exist in the simplest case of a two level QB and is complemented by numerical calculations for a real QB.

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Держатели документа:
Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
ИФ СО РАН
Institute of Physics, Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
Max-Planck-Institut fur Physik Komplexer Systeme, D-01187 Dresden, Germany

Доп.точки доступа:
Bulgakov, E. N.; Булгаков, Евгений Николаевич; Rotter, I.; Садреев, Алмаз Фаттахович
}
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19.

Brownian dynamic of laser cooling and crystallization of electron-ion plasma / A. P. Gavriliuk [et al.] // Phys. Rev. E. - 2009. - Vol. 80, Is. 5. - Ст. 56404, DOI 10.1103/PhysRevE.80.056404. - Cited References: 29 . - ISSN 1539-3755

РУБ Physics, Fluids & Plasmas + Physics, Mathematical
Рубрики:
ULTRACOLD NEUTRAL PLASMAS
   OPTICAL MOLASSES
   LIQUIDS
   ATOMS
   TRAP
Кл.слова (ненормированные):
Brownian motion -- laser cooling -- plasma collision processes -- plasma light propagation -- plasma nonlinear processes -- plasma simulation -- plasma transport processes -- Brownian Dynamics -- Brownian dynamics simulations -- Electron ion plasma -- Electron subsystem -- Friction force -- Ionic structure -- Nonlinear dependence -- Plasma cooling -- Brownian movement -- Crystallization -- Ions -- Laser cooling -- Lasers -- Cooling
Аннотация: Laser cooling and crystallization of electron-ion plasma is studied using the Brownian dynamics simulation technique and taking into consideration the interaction of ions with the electron subsystem. It has been shown that the nonlinear dependence of laser friction force on the velocity of ions has to be taken into account in order to simulate in an adequate manner the cooling dynamics and obtain a correct estimate for minimum temperatures. It has been found that times required for formation of an ordered ionic structure can be much longer than the typical plasma cooling time.

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Держатели документа:
[Gavriliuk, A. P.
Krasnov, I. V.
Shaparev, N. Ya.] Russian Acad Sci, Inst Computat Modeling, Krasnoyarsk, Russia
[Isaev, I. L.
Karpov, S. V.] Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk, Russia
[Karpov, S. V.] Siberian Fed Univ, Krasnoyarsk, Russia
ИФ СО РАН
Institute of Computational Modeling, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
L.V. Kirenskiy Institute of Physics, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Gavriliuk, A. P.; Isaev, I. L.; Исаев, Иван Леонидович; Karpov, S. V.; Карпов, Сергей Васильевич; Krasnov, I. V.; Shaparev, N. Y.
}
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20.

Brownian dynamics of laser cooling of rarefied electron-ion plasma / Gavrilyuk A.P.Isaev I.l. [et al.] // The 9-th Russian-Chinese symposium on laser physics and laser technologies : the Conference on lasers and laser technologies for students and young investigators (to the memory of professor N. A. Prilezhaeva, founder of Tomsk school of spectroscopic thought and laser physics) : 26-31 October, 2008, Tomsk, Russia : [proceedings]. - 2008. - p. 2 . - ISBN 5-94621-255-9

Доп.точки доступа:
Gavrilyuk, A. P.; Гаврилюк, Анатолий Петрович; Isaev, I. l.; Исаев, Иван Леонидович; Karpov, S. V.; Карпов, Сергей Васильевич; Krasnov, I. V.; Shaparev, N. Ya.; Шапарев, Николай Якимович; Russian-Chinese symposium on laser physics and laser technologies(9 ; 2008 ; Oct. ; Tomsk)
}
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