Библиотека института физики им. Л.В. Киренского СО РАН

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Eremkin E. V., Krasnov P. O., Gerasimov V. S., Agren H., Polyutov S. P.
Заглавие : A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene
Колич.характеристики :13 с
Место публикации : J. Chem. Phys. - 2024. - Vol. 160, Is. 4. - Ст.044117. - ISSN 00219606 (ISSN), DOI 10.1063/5.0178247. - ISSN 10897690 (eISSN)
Примечания : 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
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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Komarov S. A., Scherbinin V. V.
Заглавие : A Surface Wave Excitation by a Finite Phased Plane Waveguide Array with an Impedance Flange
Место публикации : 12th International Conference on Mathematical Methods in Electromagnetic Theory, 2008, Odesa, Ukraine, 2008. pp. 314-316
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I., Kuzubov A. A., Fedorov A. S.
Заглавие : Ab initio and empirical modeling of lithium atoms penetration into silicon
Место публикации : Comput. Mater. Sci.: Elsevier, 2015. - Vol. 109. - P.76-83. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.06.024
Примечания : 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.
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : 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
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Kuz'min V. I., Nikolaev S. V., Ovchinnikov S. G.
Заглавие : Anomalous spectral properties of strongly correlated systems within the cluster perturbation theory
Коллективы : 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", "Trends in MAGnetism", Euro-Asian Symposium
Место публикации : 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. - ISBN 978-5-9500855-7-4 (Шифр В33/E12-125657784)
Примечания : 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”
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Influence of spin-phonon coupling on the magnetic moment in 2D spin-1/2 antiferromagnet
Место публикации : Phys. Lett. A. - 2003. - Vol. 313, Is. 1-2. - P.122-125. - ISSN 0375-9601, DOI 10.1016/S0375-9601(03)00689-3
Примечания : Cited References: 17
Предметные рубрики: SQUARE LATTICE
EU2CUO4
MODEL
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Nonadiabatic interaction of acoustic phonons with spins S=1/2 in the two-dimensional Heisenberg model
Разночтения заглавия :авие SCOPUS: Nonadiabatic interaction of acoustic phonons with spins S = 1/2 in the two-dimensional heisenberg model
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2003. - Vol. 97, Is. 5. - P969-977. - ISSN 1063-7761, DOI 10.1134/1.1633952
Примечания : Cited References: 18
Предметные рубрики: QUANTUM MONTE-CARLO
EU2CUO4
GD2CUO4
POLARON
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Static and dynamic magnetic properties of coupled spin-1/2 antiferromagnetic chains
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2000. - Vol. 12, Is. 37. - P.8191-8207. - ISSN 0953-8984, DOI 10.1088/0953-8984/12/37/316
Примечания : Cited References: 21
Предметные рубрики: ONE-DIMENSIONAL ANTIFERROMAGNETS
SYSTEMS
SUSCEPTIBILITY
EXCITATIONS
SR2CUO3
CA2CUO3
KCUF3
Ключевые слова (''Своб.индексиров.''): 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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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Two-particle spin-singlet excitations in coupled spin-1/2 antiferromagnetic alternating chains
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2001. - Vol. 13, Is. 14. - P.3403-3410. - ISSN 0953-8984, DOI 10.1088/0953-8984/13/14/313
Примечания : Cited References: 14
Предметные рубрики: MAGNETIC-PROPERTIES
LIGHT-SCATTERING
CUGEO3
S=1/2
Ключевые слова (''Своб.индексиров.''): 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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