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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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11.

Applicability of the theory based on Andreev reflection to the description of experimental current-voltage characteristics of polycrystalline HTSC plus normal metal composites / M. I. Petrov [et al.] // Physica C. - 1999. - Vol. 314, Is. 1-2. - P. 51-54, DOI 10.1016/S0921-4534(99)00151-3. - Cited References: 19 . - ISSN 0921-4534

РУБ Physics, Applied
Рубрики:
WEAK LINKS
JUNCTIONS
FILMS
Кл.слова (ненормированные):
YBaCuO + BaPbO3 composites -- network of weak S-N-S links -- current-voltage characteristic
Аннотация: Measurements of current-voltage characteristics (CVC) of Y3/4Lu1/4Ba2,Cu3O7 + BaPbO3 and Y3/4Lu1/4Ba2Cu3O7 +BaPb0.9Sn0.1O3 composites modelling network of superconducting-normal metal-superconducting (S-N-S) junctions in effectively 'clean' and 'dirty' limits, respectively, have been performed. Essential difference of CVCs for these composites is observed in spite of the identical preparation technique and experimental conditions. It is shown that the theory for S-N-S junctions [R. Kummel, U. Gunsenheimer, R. Nicolsky, Phys. Rev. B, 42 (1990) 3932] well describes the experimental CVCs of the composites in both cases. (C) 1999 Published by Elsevier Science B.V. All rights reserved.

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Держатели документа:
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Petrov, M. I.; Петров, Михаил Иванович; Balaev, D. A.; Балаев, Дмитрий Александрович; Gokhfeld, D. M.; Гохфельд, Денис Михайлович; Ospishchev, S. V.; Оспищев С. В.; Shaikhutdinov, K. A.; Шайхутдинов, Кирилл Александрович; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
}
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12.

    Atypical quantum confinement effect in silicon nanowires / P. B. Sorokin [et al.] // J. Phys. Chem. A. - 2008. - Vol. 112, Is. 40. - P9955-9964, DOI 10.1021/jp805069b. - Cited Reference Count: 25. - Гранты: This work was in part partially supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations. - Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096] . - OCT 9. - ISSN 1089-5639
Рубрики:
ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   SI
   DENSITY
   WIRES
   EXCHANGE
   ATOMS
   DOTS
Кл.слова (ненормированные):
Electric wire -- Energy gap -- Gallium alloys -- Mathematical models -- Nanostructured materials -- Nanostructures -- Nanowires -- Quantum confinement -- Quantum electronics -- Semiconductor quantum dots -- Silicon -- Ami methods -- Band gaps -- Blue shifts -- Dinger equations -- Linear junctions -- Monotonic decreases -- Quantum confinement effects -- Quantum dots -- Semiempirical -- Silicon nanowires -- System sizes -- Theoretical models -- Nanocrystalline silicon -- nanowire -- quantum dot -- silicon -- article -- chemistry -- electron -- quantum theory -- Electrons -- Nanowires -- Quantum Dots -- Quantum Theory -- Silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
RAS, N M Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Sorokin, P. B.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.; Chernozatonskii, L.A.; Fedorov, D.G.
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13.

Band-gap unification of partially Si-substituted single-wall carbon nanotubes / P. V. Avramov [et al.] // Phys. Rev. B. - 2006. - Vol. 74, Is. 24. - Ст. 245417, DOI 10.1103/PhysRevB.74.245417. - Cited References: 72 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
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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Держатели документа:
Japan Atom Energy Res Inst, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
RAS, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
RAS, Inst Biochem Phys, Moscow 119991, Russia
AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
Kyoto Univ, Dept Energy Sci & Technol, Sakyo Ku, Kyoto 6068501, Japan
ИФ СО РАН
Takasaki-branch, Advanced Science Research Center, Japan Atomic Energy Agency, Takasaki, 370-1292, Japan
L.V. Kirensky Institute of Physics SB RAS, 660036 Krasnoyarsk, Russian Federation
Institute of Biochemical Physics of RAS, 119991 Moscow, Russian Federation
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
Department of Energy Science and Technology, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. G.; Maeda, Y.
}
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14.

BCS-type Theory for the Sum of Magnetic and Phonon Coupling in high-Tc Cuprates / E. Shneyder, S. Ovchinnikov // 18th International Conference on Magnetism (ICM-2009). - 2009. - Ст. Mo-A-5.1-03

Доп.точки доступа:
Shneyder, E.; Ovchinnikov, S.; International Conference on Magnetism(18 ; 2009 ; July 26-31 ; Karlsruhe, Germany)
}
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15.

Berggren, K. F.
Crossover from regular to irregular behavior in current flow through open billiards / K. F. Berggren, A. F. Sadreev, A. A. Starikov // Phys. Rev. E. - 2002. - Vol. 66, Is. 1. - Ст. 16218, DOI 10.1103/PhysRevE.66.016218. - Cited References: 36 . - ISSN 1539-3755

РУБ Physics, Fluids & Plasmas + Physics, Mathematical
Рубрики:
PHASE SINGULARITIES
   NODAL POINTS
   WAVE-FIELDS
   QUANTUM
   STREAMLINES
   CONDUCTANCE
   VORTICES
   CHAOS
Кл.слова (ненормированные):
Eigenvalues and eigenfunctions -- Mathematical models -- Networks (circuits) -- Random processes -- Resonance -- Signal processing -- Spurious signal noise -- Bursting time series -- Coherence resonance -- Power spectrum -- Stochastic resonance -- Chaos theory
Аннотация: We discuss signatures of quantum chaos in terms of distributions of nodal points, saddle points, and streamlines for coherent electron transport through two-dimensional billiards, which are either nominally integrable or chaotic. As typical examples of the two cases we select rectangular and Sinai billiards. We have numerically evaluted distribution functions for nearest distances between nodal points and found that there is a generic form for open chaotic billiards through which a net current is passed. We have also evaluated the distribution functions for nodal points with specific vorticity (winding number) as well as for saddle points. The distributions may be used as signatures of quantum chaos in open systems. All distributions are well reproduced using random complex linear combinations of nearly monochromatic states in nominally closed billiards. In the case of rectangular billiards with simple sharp-cornered leads the distributions have characteristic features related to order among the nodal points. A flaring or rounding of the contact regions may, however, induce a crossover to nodal point distributions and current flow typical for quantum chaos. For an irregular arrangement of nodal points, as for example in the Sinai billiard, the quantum flow lines become very complex and volatile, recalling chaos among classical trajectories. Similarities with percolation are pointed out.

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Держатели документа:
Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Dept. of Phys. and Msrmt. Technology, Linkoping University, S-581 83 Linkoping, Sweden
Kirensky Institute of Physics, 660036, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Sadreev, A. F.; Садреев, Алмаз Фаттахович; Starikov, A. A.
}
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16.

Berman, G. P.
Quasiclassical perturbation-theory for quantum k-systems / G. P. Berman, A. M. Iomin // Phys. Lett. A. - 1983. - Vol. 95, Is. 2. - P. 79-81, DOI 10.1016/0375-9601(83)90144-5. - Cited References: 6 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary

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Scopus
Держатели документа:
Kirensky Institute of Physics, Siberian Department, the Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
ИФ СО РАН
Доп.точки доступа:
Iomin, A. M.; Берман, Геннадий Петрович
}
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17.

Bikbaev, R. G.
Investigation of spectral properties of chloroplast grana system by effective medium theory / R. G. Bikbaev, I. V. Timofeev, V. F. Shabanov // Dokl. Phys. - 2022. - Vol. 67, Is. 2. - P. 44-46, DOI 10.1134/S1028335822020033. - Cited References: 10 . - ISSN 1028-3358
Кл.слова (ненормированные):
effective medium theory -- multilayer structure -- soft matter
Аннотация: In this paper, the spectral properties of the triangular lattice of grana are investigated. By the finite difference time domain method, the transmittance spectra of the structure are calculated and the components of the scattering matrix are determined, which makes it possible to determine the effective parameters of the structure. As a result, it was shown that a two-dimensional lattice of grana can be represented as a homogeneous film with a thickness equal to the height of the grana. It is shown that the positions of the resonances before and after the homogenization of the structure coincide, which makes this method attractive for estimated calculations of the structure.

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Публикация на русском языке Бикбаев, Рашид Гельмединович. Описание спектральных свойств системы гран хлоропласта методом гомогенизации [Текст] / Р. Г. Бикбаев, И. В. Тимофеев, В. Ф. Шабанов // Доклады Академии наук. Физика, технические науки. - 2022. - Т. 502 № 1. - С. 15-18

Держатели документа:
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Timofeev, I. V.; Тимофеев, Иван Владимирович; Shabanov, V. F.; Шабанов, Василий Филиппович; Бикбаев, Рашид Гельмединович
}
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18.

BLAT, D. K.
THEORY OF STRUCTURAL PHASE-TRANSITIONS IN ALKALI-METAL CYANIDES / D. K. BLAT, V. I. ZINENKO // Zhurnal Eksperimentalnoi Teor. Fiz. - 1980. - Vol. 79, Is. 3. - P. 974-986. - Cited References: 19 . - ISSN 0044-4510

РУБ Physics, Multidisciplinary

WOS
Доп.точки доступа:
ZINENKO, V. I.
}
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19.

Bound state in the continuum in 1D chain of dielectric disks: Theory and experiment / M. Balyzin [et al.] // J. Phys. Conf. Ser. - 2018. - Vol. 1092: 3rd International Conference on Metamaterials and Nanophotonics, METANANO 2018 (17 - 21 September 2018). - Ст. 012012, DOI 10.1088/1742-6596/1092/1/012012. - Cited References: 11. - This work is supported by RSF (17-12-01581)
Кл.слова (ненормированные):
1-D chains -- Bound state -- Ceramic disks -- Dielectric disks -- GHz frequencies -- Material loss -- Quadratic growth -- Zero angular momentum
Аннотация: In this work we experimentally observe a symmetry protected optical bound state in the continuum (BIC) with zero angular momentum in 1D array of ceramic disks at GHz frequencies. We analyze the dependence of Q factor of BIC on the number of the disks and the level of the material losses. We confirmed theoretical prediction about quadratic growth of the Q factor with the number of the disks and its following saturation due to material losses.

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Держатели документа:
Department of Nanophotonics and Metamaterials, ITMO University, Saint-Petersburg, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Balyzin, M.; Sadrieva, Z.; Belyakov, M. A.; Kapitanova, P.; Sadreev, A. F.; Садреев, Алмаз Фаттахович; Bogdanov, A.; International Conference on Metamaterials and Nanophotonics(3rd ; 17 - 21 September 2018 ; Sochi, Russian Federation)
}
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20.

    Bulgakov, E. N.
    All-optical light storage in bound states in the continuum and release by demand / E. N. Bulgakov, K. N. Pichugin, A. F. Sadreev // Opt. Express. - 2015. - Vol. 23, Is. 17. - P. 22520-22531, DOI 10.1364/OE.23.022520. - Cited References: 45. - This work was supported by Russian Scientific Foundation through Grant 14-12-00266. We acknowledge discussions with D.N. Maksimov . - ISSN 1094-4087
   Перевод заглавия: Сохранение света в связанном состоянии в континууме и освобождение по требованию

РУБ Optics
Рубрики:
TRAPPED RAINBOW STORAGE
   COUPLED-MODE THEORY
   CRYSTAL WAVE-GUIDE
   SLOW LIGHT
   FANO RESONANCE
   METAMATERIALS
   MICROCAVITY
   CAVITIES
Аннотация: In the framework of the temporal coupled mode theory we consider bound states embedded in the continuum (BSC) of photonic crystal waveguide as a capacity for light storage. A symmetry protected BSC occurs in two off-channel microresonators positioned symmetrically relative to the waveguide. We demonstrate that the symmetry protected BSC captures a fraction of a light pulse due to the Kerr effect as the pulse passes by the microresonators. However the amount of captured light is found to be strongly sensitive to the parameters of the gaussian light pulse such as basic frequency, duration and intensity. In contrast to the above case the BSC resulted from a full destructive interference of two eigenmodes of a single microresonator accumulates a fixed amount of light dependent on the material parameters of the microresonator but independent of the light pulse. The BSCs in the Fabry-Perot resonator show similar effects. We also show that the accumulated light can be released by a secondary pulse. These phenomena pave a way for all-optical storage and release of light. (C) 2015 Optical Society of America

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Доп.точки доступа:
Pichugin, K. N.; Пичугин, Константин Николаевич; Sadreev, A. F.; Садреев, Алмаз Фаттахович; Булгаков, Евгений Николаевич; Russian Scientific Foundation [14-12-00266]
}
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