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A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene / A. S. Fedorov, E. V. Eremkin, P. O. Krasnov [et al.] // J. Chem. Phys. - 2024. - Vol. 160, Is. 4. - Ст. 044117, DOI 10.1063/5.0178247. - Cited References: 61. - This study was funded by the Ministry of Science and High Education of Russian Federation, Project No. FSRZ-2023-0006. The calculations of CTPs in specific NP–graphene complexes were performed within the RSF Grant No. 23-12-20007 and the Krasnoyarsk Territorial Foundation for Support of Scientific and R & D Activities, Agreement No. 256. H. Ågren was supported by the Swedish Science Research Council on Contract No. 2022-03405 . - ISSN 0021-9606. - ISSN 1089-7690
Аннотация: Metal nanoparticle (NP) complexes lying on a single-layer graphene surface are studied with a developed original hybrid quantum–classical theory using the Finite Element Method (FEM) that is computationally cheap. Our theory is based on the motivated assumption that the carrier charge density in the doped graphene does not vary significantly during the plasmon oscillations. Charge transfer plasmon (CTP) frequencies, eigenvectors, quality factors, energy loss in the NPs and in graphene, and the absorption power are aspects that are theoretically studied and numerically calculated. It is shown the CTP frequencies reside in the terahertz range and can be represented as a product of two factors: the Fermi level of graphene and the geometry of the NP complex. The energy losses in the NPs are predicted to be inversely dependent on the radius R of the nanoparticle, while the loss in graphene is proportional to R and the interparticle distance. The CTP quality factors are predicted to be in the range ~ 10 – 100. The absorption power under CTP excitation is proportional to the scalar product of the CTP dipole moment and the external electromagnetic field. The developed theory makes it possible to simulate different properties of CTPs 3–4 orders of magnitude faster compared to the original FEM or the finite-difference time domain method, providing possibilities for predicting the plasmonic properties of very large systems for different applications.

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Держатели документа:
International Research Center of Spectroscopy and Quantum Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Institute of Computational Modeling SB RAS, 660036 Krasnoyarsk, Russia
Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Eremkin, E. V.; Krasnov, P. O.; Gerasimov, V. S.; Agren, H.; Polyutov, S. P.
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A Surface Wave Excitation by a Finite Phased Plane Waveguide Array with an Impedance Flange / Komarov S.A., Scherbinin V.V. // 12th International Conference on Mathematical Methods in Electromagnetic Theory, 2008, Odesa, Ukraine, 2008. pp. 314-316

Доп.точки доступа:
Komarov, S. A.; Scherbinin, V. V.; Щербинин, Всеволод Владиславович
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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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    Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method / D. G. Fedorov [et al.] // Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P. 169-175, DOI 10.1016/j.cplett.2009.06.072. - Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers). - Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency . - JUL 28. - ISSN 0009-2614
Рубрики:
DENSITY-FUNCTIONAL THEORY
   GEOMETRY OPTIMIZATIONS
   SEMICONDUCTOR NANOWIRES
   SILICON NANOWIRES
   METHOD FMO
   ENERGY
   SURFACES
   RECONSTRUCTION
   CHEMISTRY
   PROTEINS
Кл.слова (ненормированные):
Energy gradients -- Fragment molecular orbital methods -- Future applications -- Geometry optimization -- Numerical criteria -- Silicon Nanowires -- Molecular modeling -- Molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.

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Держатели документа:
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

Доп.точки доступа:
Fedorov, D.G.; Kitaura, K.; Avramov, P. V.; Аврамов, Павел Вениаминович; Jensen, J.H.
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Anomalous spectral properties of strongly correlated systems within the cluster perturbation theory / V. I. Kuz'min, S. V. Nikolaev, S. G. Ovchinnikov // Euro-asian symposium "Trends in magnetism" (EASTMAG-2019) : Book of abstracts / чл. конс. ком.: S. G. Ovchinnikov, N. V. Volkov [et al.] ; чл. прогр. ком. D. M. Dzebisashvili [et al.]. - 2019. - Vol. 2. - Ст. I.P9. - P. 151-152. - Cited References: 4. - The reported study was funded by Russian Foundation for Basic Research (RFBR) according to the research project no. 18-32-00256, RFBR and Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project: “18-42-240017 Features of electron-phonon coupling in high-temperature superconductors with strong electron correlations” and the research project: “18-42-243004 New thermoelectric materials based on multi-scale spatially inhomogeneous substituted rare-earth cobalt oxides and the Ruddlesden-Popper phases” . - ISBN 978-5-9500855-7-4

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia
Siberian Federal University

Доп.точки доступа:
Ovchinnikov, S. G. \чл. конс. ком.\; Овчинников, Сергей Геннадьевич; Volkov, N. V. \чл. конс. ком.\; Волков, Никита Валентинович; Dzebisashvili, D. M. \чл. прогр. ком.\; Дзебисашвили, Дмитрий Михайлович; Kuz'min, V. I.; Кузьмин, Валерий Ипполитович; Nikolaev, S. V.; Николаев, Сергей Викторович; Ovchinnikov, S. G.; Российская академия наук; Уральское отделение РАН; Институт физики металлов им. М. Н. Михеева Уральского отделения РАН; Уральский федеральный университет им. первого Президента России Б.Н. Ельцина; Российский фонд фундаментальных исследований; Euro-Asian Symposium "Trends in MAGnetism"(7 ; 2019 ; Sept. ; 8-13 ; Ekaterinburg); "Trends in MAGnetism", Euro-Asian Symposium(7 ; 2019 ; Sept. ; 8-13 ; Ekaterinburg)
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Aplesnin, S. S.
Influence of spin-phonon coupling on the magnetic moment in 2D spin-1/2 antiferromagnet / S. S. Aplesnin // Phys. Lett. A. - 2003. - Vol. 313, Is. 1-2. - P. 122-125, DOI 10.1016/S0375-9601(03)00689-3. - Cited References: 17 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary
Рубрики:
SQUARE LATTICE
EU2CUO4
MODEL
Кл.слова (ненормированные):
2D Heisenberg model -- spin-phonon interactions -- 2D Heisenberg model -- Spin-phonon interactions -- ferromagnetic material -- anisotropy -- article -- liquid -- magnetism -- mathematical model -- Monte Carlo method -- quantum theory -- thermal conductivity -- vibration
Аннотация: The ground state of two-dimensional Heisenberg spin-1/2 antiferromagnet (AF) with the spin-phonon coupling is studied by the quantum Monte Carlo method. The magnetic moment per site, mean-square vibration of ion, phase diagram of AF long range order-quantum spin. liquid are simulated. The spin-phonon coupling is estimated for R2CuO4, R = Gd, Eu. (C) 2003 Elsevier Science B.V. All rights reserved.

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Держатели документа:
LV Kirenskii Inst Phys, Russian Acad Sci, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
L. V. Kirenskii Institute of Physics, Siberian Br. of Russ. Acad. of Sci., Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Аплеснин, Сергей Степанович
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Aplesnin, S. S.
Nonadiabatic interaction of acoustic phonons with spins S=1/2 in the two-dimensional Heisenberg model / S. S. Aplesnin // J. Exp. Theor. Phys. - 2003. - Vol. 97, Is. 5. - P. 969-977, DOI 10.1134/1.1633952. - Cited References: 18 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
QUANTUM MONTE-CARLO
   EU2CUO4
   GD2CUO4
   POLARON
Кл.слова (ненормированные):
Antiferromagnetic materials -- Correlation methods -- Crystal symmetry -- Magnetic couplings -- Magnetic moments -- Magnetization -- Monte Carlo methods -- Quantum theory -- Acoustic phonons -- Nonadiabatic interaction -- Orthorhombicity -- Quantum spin liquid transitions -- Phonons
Аннотация: The ground state of a two-dimensional antiferromagnet having spins S = 1/2 and interacting with acoustic phonons is investigated in the nonadiabatic approximation using the quantum-mechanical Monte Carlo method. The critical parameters of the spin-phonon coupling, corresponding to the formation of bound spin-phonon excitations, crystal symmetry lowering, and the emergence of a gap in the spin excitation spectrum, as well as the antiferromagnet-quantum spin liquid transition, are determined. The orthorhombicity parameter, the sublattice magnetization, the violation of the spherical symmetry of spin-spin correlation functions, and the magnetic moment in Gd2CuO4 and Eu2CuO4 are calculated. (C) 2003 MAIK "Nauka / Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgoivdok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Аплеснин, Сергей Степанович
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Aplesnin, S. S.
Static and dynamic magnetic properties of coupled spin-1/2 antiferromagnetic chains / S. S. Aplesnin // J. Phys.: Condens. Matter. - 2000. - Vol. 12, Is. 37. - P. 8191-8207, DOI 10.1088/0953-8984/12/37/316. - Cited References: 21 . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
ONE-DIMENSIONAL ANTIFERROMAGNETS
   SYSTEMS
   SUSCEPTIBILITY
   EXCITATIONS
   SR2CUO3
   CA2CUO3
   KCUF3
Кл.слова (ненормированные):
Computational methods -- Copper compounds -- Correlation methods -- Functions -- Magnetic field effects -- Magnetic properties -- Magnetization -- Monte Carlo methods -- Quantum theory -- Specific heat -- Thermal effects -- Excitation spectroscopy -- Interchain coupling -- Intrachain couplings -- Mean-field approximation -- Spin-spin correlation function -- Spinons -- Antiferromagnetic materials
Аннотация: Calculations of the thermodynamic quantities, and the spectra of spinons, triplet excitations, and two-particle spin-singlet (Delta S-z = 0, +/- 1) excitations for a weakly coupled antiferromagnetic S = 1/2 spin chain are made using a mean-field approximation for the interchain couplings (J(2)) by the quantum Monte Carlo method. The mass gaps in these excitation spectra are estimated as functions of the interchain coupling. The critical held H-c, and the temperatures at which the spinon and singlet gaps close (T-1 and T-2, respectively) are obtained. Some peculiarities of the staggered magnetization, the specific heat, and the spin-spin correlation function are found at T-1 = 0.9J(2), T-2 = 1.5J(2), H-c = 3.8J(2), as determined by linear function fitting for J(2)/J(1) < 0.15 The intrachain and interchain couplings, and the staggered magnetization for KCuF3, Sr2CuO3, and Ca2CuO3 are estimated, and mass gaps are predicted to exist in the spectra of the spinons and the singlet two-particle excitations.

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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
L V Kirensky Institute of Physics, Siberian Br. Russ. Acad. of Sci., Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Аплеснин, Сергей Степанович
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10.

Aplesnin, S. S.
Two-particle spin-singlet excitations in coupled spin-1/2 antiferromagnetic alternating chains / S. S. Aplesnin // J. Phys.: Condens. Matter. - 2001. - Vol. 13, Is. 14. - P. 3403-3410, DOI 10.1088/0953-8984/13/14/313. - Cited References: 14 . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
MAGNETIC-PROPERTIES
   LIGHT-SCATTERING
   CUGEO3
   S=1/2
Кл.слова (ненормированные):
Antiferromagnetic materials -- Approximation theory -- Chemical bonds -- Electron transport properties -- Monte Carlo methods -- Particles (particulate matter) -- Quantum theory -- Thermal effects -- Antiferromagnetic alternating chains -- Excitation spectrum -- Interchain exchange -- Mean-field approximation -- Quantum Monte Carlo method -- Singlet gaps -- Spin-singlet excitations -- Energy gap
Аннотация: The spectrum of the two-particle spin-singlet (DeltaS(z) = 0, +/-1) excitations of a weakly coupled antiferromagnetic spin-1/2 alternating (J(1) +/- delta) chain is calculated using a mean-field approximation for the interchain exchange (J(2)) by the quantum Monte Carlo method. The bandwidth change of these excitations, the mass gaps in the singlet-singlet excitation spectrum, the top boundaries of the bands and the velocities of these excitations are estimated as functions of the alternating bond delta. The temperatures at which the singlet gaps close are determined.

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Держатели документа:
Russian Acad Sci, LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
L V Kirenskii Institute of Physics, Siberian Br. Russian Acad. of Sci., Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Аплеснин, Сергей Степанович
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