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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Tikhonova L. V., Fedorov A. S.
Заглавие : Ab initio investigation of a new boron nitride allotrope
Коллективы : Russian Foundation for Basic Research [12-02-00640]
Место публикации : Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P.1282-1285. - ISSN 0370-1972, DOI 10.1002/pssb.201350389. - ISSN 1521-3951
Примечания : 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.
Предметные рубрики: AUGMENTED-WAVE METHOD
MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pichugin K. N., Sadreev A. F.
Заглавие : Aharanov-Bohm oscillations of conductance in two-dimensional rings
Место публикации : Phys. Rev. B: AMERICAN PHYSICAL SOC, 1997. - Vol. 56, Is. 15. - P9662-9673. - ISSN 0163-1829, DOI 10.1103/PhysRevB.56.9662
Примечания : Cited References: 56
Предметные рубрики: NORMAL-METAL RINGS
HALF FLUX QUANTA
MESOSCOPIC RING
MAGNETIC-FIELD
CIRCULAR BENDS
EDGE STATES
MAGNETOTRANSPORT
TRANSPORT
WIRES
TRANSITION
Аннотация: Transport properties of mesoscopic rings with applied external magnetic field are considered numerically. Rings have square and circular forms and a finite aspect ratio d/L where L is the ring size and d is the width of ring arms. The type of the Aharonov-Bohm oscillations (ABO's) of the transmission substantially depends on the number of channels participating in the electron transmission. Moreover the aspect ratio and the geometrical form of the ring are important for the ABO's. In square rings with a small aspect ratio (d/L = 1/10) the transmission displays periodic ABO's in the region of applied magnetic field defined by the inequality infinity l(B) = ((h) over bar c/eB)(1/2)greater than or equal to d, while for rings with a large aspect ratio (d/L = 1/3) only the single-channel transmission has quasiperiodical ABO's. For the circular rings with small aspect ratios the quasiperiodic ABO's are observed all over the region of the applied magnetic field while for the rings with moderate aspect ratios only the multichannel transmission displays irregular ABO's. The probability current flow patterns demonstrate fine correspondence between the transmission and the vortex structure of current distributions in the rings. For single-channel transmission, electron currents are laminar. For multichannel transport, current flow patterns display a complicated convection pattern in the form of a vortex lattice. An elementary cell of the vortex lattice consists of a few vortices and antivortices and has a size of similar to d/f, where f is the number of channels of electron transmission in the ring. Application of the flux distorts the vortex lattice enormously, partially destroying it. Correspondingly the Aharonov-Bohm oscillations of the transmission become irregular.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Serzhantova M. V., Kuzubov A. A.
Заглавие : Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles
Коллективы :
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 107, Is. 1. - P126-132. - ISSN 1063-7761, DOI 10.1134/S1063776108070121
Примечания : 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.
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krakhalev M. N., Sutormin V. S., Prishchepa O. O., Kuz'menok N. M., Mikhalyonok S. G., Bezborodov V. S., Zyryanov V. Ya.
Заглавие : Anionic-cationic surfactant mixture providing the electrically controlled homeotropic surface anchoring of liquid crystals
Коллективы : International conference on Hole Burning, Single Molecule, and Related Spectroscopies: Science and Applications - 2018 , Belarusian Republican Foundation for Fundamental Research [X16P-110]; Russian Foundation for Basic Research (RFBR) [16-53-00073]; RFBR, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [18-42-243006]
Место публикации : J. Mol. Liq. - 2019. - Vol. 282: Suzdal Conference (2018, Suzdal, RUSSIA). - P.57-62. - ISSN 0167-7322, DOI 10.1016/j.molliq.2019.02.132. - ISSN 1873-3166(eISSN)
Примечания : Cited References: 30. - The reported study was supported by the Belarusian Republican Foundation for Fundamental Research (project No X16P-110) and Russian Foundation for Basic Research (RFBR) (project No 16-53-00073). Mikhail N. Krakhalev and Vitaly S. Sutormin acknowledge financial support from RFBR, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science (project No 18-42-243006).
Предметные рубрики: IONIC MODIFICATION
TRANSITION
DROPLETS
CONFIGURATION
LAYER
Аннотация: In search of a substance able to function as an anionic surfactant applied for the electrically-induced anchoring transitions in liquid crystals, the compound 4-heptyloxybenzoate benzyl dodecyldimethylammonium (HOBBDDA) has been synthesized. Its orienting influence on nematic liquid crystal 4-pentyl-4'-cyanobiphenyl (5CB) has been tested. HOBBDDA dissolved up to 1.4%in 50 droplets dispersed in polymer film does not change the tangential surface anchoring inherent to polyvinyl alcohol matrix used. Homeotropic surface anchoring is realized if the HOBBDDA content exceeds 1.7%. The molecules of the surfactant in 5CB dissociate into anions and cations. The anions modify the surface anchoring under the action of DC electric field both in the normal and inverse mode. The mixture of HOBBDDA and cetyltrimethylammonium bromide can function as a binary ionic cationic surfactant which significantly expands the prospects for using the ionic-surfactant method to control liquid crystal materials. (C) 2019 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S., Piskunova N. I.
Заглавие : Anomalies in magnetoresistance and in the bulk modulus for ferromagnetics with four-spin exchange interaction on the Kondo lattice
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2006. - Vol. 18, Is. 29. - P.6859-6868. - ISSN 0953-8984, DOI 10.1088/0953-8984/18/29/023
Примечания : Cited References: 29
Предметные рубрики: MIXED-VALENCE MANGANITES
PHASE-SEPARATION
LA1-XSRXMNO3
BEHAVIOR
PECULIARITIES
TRANSITION
Ключевые слова (''Своб.индексиров.''): elastic moduli--electric resistance--ferromagnetism--function evaluation--paramagnetism--transceivers--adiabatic approximation--kondo lattice--paramagnetic state--ring exchange--magnetoresistance
Аннотация: The temperature dependence of resistivity and the bulk modulus are calculated on the Kondo lattice, with ring exchange between localized spins, using the spin-polaron and adiabatic approximation. Peak and zero values of the bulk modulus as functions of temperature and concentration are determined below the temperature of the transition to the paramagnetic state. The effects of the nearest order between transverse spin components and a value of the ring exchange between localized spins on magnetoresistivity are estimated.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sorokin P. B., Fedorov A. S., Fedorov D. G., Maeda Y.
Заглавие : Band-gap unification of partially Si-substituted single-wall carbon nanotubes
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2006. - Vol. 74, Is. 24. - Ст.245417. - ISSN 1098-0121, DOI 10.1103/PhysRevB.74.245417
Примечания : Cited References: 72
Предметные рубрики: SILICON-CARBIDE NANOTUBES
DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
ELECTRONIC-STRUCTURE
AB-INITIO
NANORODS
EXCITATIONS
TRANSITION
NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.
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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Balaev D. A., Popkov S. I., Sabitova E. I., Semenov S. V., Shaykhutdinov K. A., Shabanov A. V., Petrov M. I.
Заглавие : Compression of a magnetic flux in the intergrain medium of a YBa2Cu3O7 granular superconductor from magnetic and magnetoresistive measurements
Разночтения заглавия :авие SCOPUS: Compression of a magnetic flux in the intergrain medium of a YBa 2Cu 3O 7 granular superconductor from magnetic and magnetoresistive measurements
Место публикации : J. Appl. Phys.: AMER INST PHYSICS, 2011. - Vol. 110, Is. 9. - Ст.93918. - ISSN 0021-8979, DOI 10.1063/1.3657775
Примечания : Cited References: 21. - We thank V. V. Val'kov and A. D. Balaev for useful discussions of the results and I. Nemtsev for microscopic study of the samples. The study was supported by the Program of the Russian Academy of Sciences No. 5, Project No. 7.
Предметные рубрики: HIGH-TEMPERATURE SUPERCONDUCTORS
CRITICAL-CURRENT-DENSITY
CRITICAL-STATE MODEL
CRITICAL CURRENTS
JOSEPHSON MEDIUM
FIELD
TRANSITION
Ключевые слова (''Своб.индексиров.''): effective field--external fields--field dependence--field induced--granular superconductors--inter-grain--josephson--magnetoresistive--space between--superconducting grains--transport currents--electric resistance--magnetic flux--magnetic moments--superconductivity--superconducting materials
Аннотация: A method to determine a value of the effective field in the intergrain medium of a granular superconductor is proposed. The space between superconducting grains is considered to be a Josephson medium where passage of the transport current causes dissipation and the effective field is superposition of external field H and the field induced by magnetic moments of superconducting grains. The method proposed is based on the comparison of hysteresis field dependences of magnetoresistance and magnetization and their relaxation at H=const. By the example of granular YBa2Cu3O7, it is shown that, in the region of weak fields, the effective field in the intergrain medium exceeds by far the external field, i.e., compression of a magnetic flux occurs. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3657775]
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Orlov Y. S., Ovchinnikov S. G.
Заглавие : Construction of a Multielectron Basis for Mott Insulators with Strong Electron Correlations, Spin-Orbit Interaction, and Covalence
Место публикации : J. Exp. Theor. Phys. - 2009. - Vol. 109, Is. 2. - P.322-338. - ISSN 1063-7761, DOI 10.1134/S1063776109080196
Примечания : Cited References: 35
Предметные рубрики: NARROW ENERGY BANDS
MAGNETIC ANISOTROPY ENERGY
ORIGIN
TRANSITION
PHYSICS
MANGANITES
OXIDES
CHARGE
Аннотация: We propose that the apparatus of quantum mechanics of a free atom (in particular, the theory of nj symbols and Rakah-Wigner genealogic coefficients generalized to the case of point groups and widely used in crystal field theory) be used for constructing multielectron bases with allowance for covalence and spin-orbit interaction. This allows us to take into account the electron-electron interaction for 3d ions the most comprehensively. The basis constructed in this way can be used in the generalized strong coupling method for the multiband p-d model in describing the structure of the quasiparticle energy spectrum and physical properties of systems with strong electron correlations. The procedure of construction and computation is demonstrated for the (5)T(2g) term in the d(6) configuration of the transition metal atom in an octahedral field. The mechanism for the emergence of magnetic anisotropy in S ions (Fe(3+) and Mn(2+)) due to covalent mixing of d(6) (L) under bar configurations with a nonzero orbital angular momentum ((L) under bar is a hole in ligands) is demonstrated
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ohtomo M., Yamauchi Y., Kuzubov A. A., Eliseeva N. S., Avramov P. V., Entani S., Matsumoto Y., Naramoto H., Sakai S.
Заглавие : Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111)
Место публикации : Appl. Phys. Lett.: American Institute of Physics, 2014. - Vol. 104, Is. 5. - Ст.51604. - ISSN 0003-6951, DOI 10.1063/1.4863324. - ISSN 1077-3118
Примечания : Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science.
Предметные рубрики: METASTABLE DEEXCITATION SPECTROSCOPY
METAL-SURFACES
FILMS
TRANSITION
Аннотация: Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.
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