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Heller, Y. I.
4-dimensional theory of K0-meson decay / Y. I. Heller // J. Phys. G. - 1987. - Vol. 13, Is. 11. - P. 1343-1353, DOI 10.1088/0305-4616/13/11/008. - Cited References: 20 . - ISSN 0954-3899

РУБ Physics, Nuclear + Physics, Particles & Fields

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Держатели документа:
L V Kirensky Institute of Physics, USSR Academy of Sciences, Siberian Branch, 660036, Krasnoyarsk, Russian Federation
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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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Gekht, R. S.
A quantum spin liquid in a two-layer triangular antiferromagnet / R. S. Gekht, I. N. Bondarenko // J. Exp. Theor. Phys. - 2005. - Vol. 101, Is. 5. - P. 868-880, DOI 10.1134/1.2149066. - Cited References: 43 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
ONE-DIMENSIONAL ANTIFERROMAGNETS
   DIMER GROUND-STATE
   MEAN-FIELD THEORY
   HEISENBERG-ANTIFERROMAGNET
   SYSTEM SRCU2(BO3)(2)
   PHASE-TRANSITION
   GAP
   FLUCTUATIONS
   EXCITATIONS
   LATTICE
Кл.слова (ненормированные):
Antiferromagnetic materials -- Magnetic fields -- Magnetization -- Phase diagrams -- Spectrum analysis -- Thermodynamics -- Analogous systems -- Square lattices -- Thermodynamic quantities -- Two-layer triangular antiferromagnets -- Quantum theory
Аннотация: The possibility of implementing a quantum-spin-liquid-type state in a two-layer triangular spin-1/2 antiferromagnet at T = 0 is investigated. The ratio of intra- to interlayer exchange constants (j) is found under which a transition from the classical state with 120 degrees triangular order to a quantum state with zero magnetization per site occurs; in this case, the spins of adjacent layers form singlets that are separated from triplet excitations by an energy gap. Compared with an analogous system with the square lattice, the range of j in which the classical ordered state is realized turns out to be an order of magnitude smaller due to the effects of frustration; in this case, the behavior of thermodynamic quantities is analogous, on the whole, to that in two-layer square lattices; a difference manifests itself in the behavior of the gap in the spectrum of quasiparticles in an external magnetic field h. For small fields h, a j-h phase diagram is constructed that determines the domains in which the 120 degrees and the singlet phases exist. It is established that, in the neighborhood of the second-order phase transition, the contribution, to the thermodynamic quantities, of longitudinal spin fluctuations, which are disregarded in the spin-wave description, is comparable to the contribution of transverse fluctuations. (c) 2005 Pleiades Publishing, Inc.

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

Доп.точки доступа:
Bondarenko, I. N.
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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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Zinenko, V. I.
Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian / V. I. Zinenko, N. G. Zamkova // J. Exp. Theor. Phys. - 2008. - Vol. 106, Is. 3. - P. 542-549, DOI 10.1134/S1063776108030138. - Cited References: 17 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
RELAXOR FERROELECTRICS
   PEROVSKITES
   BATIO3
   PBTIO3
Кл.слова (ненормированные):
Approximation theory -- Ferroelectric materials -- Hamiltonians -- Mathematical models -- Monte Carlo methods -- Phase transitions -- Ferroelectric phase transition -- Gordon-Kim model -- Local-mode approximation -- Solid solutions
Аннотация: To describe the ferroelectric phase transition in ordered and disordered PbSc0.5Ta0.5O3 (PST) and PbSc0.5Nd0.5O3 (PSN) solid solutions, a model Hamiltonian is written in the local-mode approximation, in which long-range dipole-dipole and short-range interactions of local modes are taken into account. The Hamiltonian parameters are determined from the set of energies of a series of distorted structures, calculated within the nonempirical generalized Gordon-Kim model. The statistical mechanics of the systems with a model Hamiltonian is investigated by the Monte Carlo method. It is revealed that PSN solid solutions undergo a transition to the ferroelectric rhombohedral phase through an intermediate phase, existing in a narrow temperature range. PST solid solutions undergo a ferroelectric phase transition directly from the paraelectric cubic to the ferroelectric rhombohedral phase.

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Держатели документа:
[Zinenko, V. I.
Zamkova, N. G.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Зиненко, Виктор Иванович
}
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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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Nemtsev, A. V.
Ab initio study of the polarization, electronic, magnetic, and optical properties of perovskite SrMO3 (M = Fe, Mn) crystals and thin films containing magnetic ions / A. V. Nemtsev, V. S. Zhandun, V. I. Zinenko // J. Exp. Theor. Phys. - 2018. - Vol. 126, Is. 4. - P. 497-505, DOI 10.1134/S1063776118030056. - Cited References: 30 . - ISSN 1063-7761
Кл.слова (ненормированные):
Antiferromagnetism -- Density functional theory -- Electronic properties -- Iron compounds -- Manganese compounds -- Optical properties -- Perovskite -- Perovskite solar cells -- Polarization -- Strontium compounds
Аннотация: The magnetic, electronic, and polarization properties of the SrFeO3 and SrMnO3 compounds with a perovskite structure are calculated using the density functional theory in the bulk and thin-film states. A ferroelectric instability is found to be absent in the bulk state, and the polar mode is softened in the thin-film state of SrMnO3 in the presence of tensile stresses in the substrate. As a result, a polar phase with a polarization of 23 μC/cm2 appears, which agrees with experimental data. The study of the magnetic and electronic properties demonstrates the existence of G-type antiferromagnetic ordering in SrMnO3 and the appearance of a dielectric gap of about 1.5 eV in its thin film. A ferromagnetic phase with metallic conduction in both the bulk and thin-film states is detected in SrFeO3.

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Публикация на русском языке Немцев, Андрей В. Исследования ab initio электронных, магнитных и оптических свойств кристаллов и тонких пленок перовскитов SrMeOs (Me = Fe, Mn), содержащих магнитные ионы [Текст] / А. В. Немцев, В. С. Жандун, В. И. Зиненко // Журн. эксперим. и теор. физ. - 2018. - Т. 153 Вып. 4. - С. 605-614

Держатели документа:
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Немцев, Андрей В.
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10.

    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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