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

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mironov V. L., Karavayskiy A. Yu., Lukin Y. I., Molostov I. P.
Заглавие : A dielectric model of thawed and frozen Arctic soils considering frequency, temperature, texture and dry density
Место публикации : Int. J. Remote Sens. - 2020. - Vol. 41, Is. 10. - P.3845-3865. - ISSN 0143-1161, DOI 10.1080/01431161.2019.1708506. - ISSN 1366-5901 (eISSN)
Примечания : Cited References: 39
Аннотация: A dielectric model was developed for thawed and frozen mineral soils, based on the refractive mixing dielectric formula and the dielectric measurement data for three soils collected in the Arctic tundra of the Yamal Peninsula. The refractive mixing dielectric model was used in conjunction with the Debye multi relaxation equations as a theoretical model to fit the measured complex relative permittivity spectra as a function of soil moisture and temperature. As a result, the dielectric spectroscopic parameters for the various components of water in the soil, such as the low- and high-frequency limits of the complex relative permittivity, the times of the corresponding relaxations, and the specific conductivity, were simultaneously determined for soils with different clay contents for all measured temperatures. As the theoretical temperature dependences of these parameters, the Clausius–Mossotti, Eyring, and linear equations for the conductivity were used. By using approximations of the measured data with these formulas, the parameters of the temperature-dependent model were derived, such as the coefficient of volume expansion, energy and entropy of activation, and coefficient of thermal conductivity. A set of the parameters discussed above in conjunction with the refractive mixing formula is a temperature- and mineralogically dependent multi-relaxation spectroscopic dielectric model, which enables estimation of the permittivity of moist soils as a function of dry soil density, moisture, frequency, temperature, and texture. The statistical error of the proposed dielectric model was estimated in terms of the normalized root-mean-square error (nRMSE), which was equal to 5% and 25% for the dielectric constant and dielectric loss factor, respectively.
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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) : Avramov P. V., Sakai S., Entani S., Matsumoto Y., Naramoto, Hiroshi
Заглавие : Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
Место публикации : Chem. Phys. Lett.: Elsevier Science BV, 2011. - Vol. 508, Is. 1-3. - P.86-89. - ISSN 0009-2614, DOI 10.1016/j.cplett.2011.04.016
Примечания : Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration.
Предметные рубрики: DENSITY
NANORIBBONS
PERFORMANCE
FUNCTIONALS
FULLERENE
COBALT
FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Artyushenko P. V., Tomilin F. N., Kuzubov A. A., Ovchinnikov S. G., Tsikalova P. E., Ovchinnikova T. M., Soukhovolsky V. G.
Заглавие : Action of the atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects
Коллективы : RFBR [13-04-00375, 16-04-00132]
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 57, Is. 2. - P.287-293. - ISSN 0022-4766, DOI 10.1134/S0022476616020074. - ISSN 1573-8779(eISSN)
Примечания : Cited References:27. - This work was supported by RFBR projects Nos. 13-04-00375 and16-04-00132.
Предметные рубрики: Monochamus-galloprovincialis coleoptera
Density-functional theories
Beetle Ips-typographus
Pine sawyer beetle
Aggregation pheromone
Cerambycidae
Attraction
Components
Attack
Set
Ключевые слова (''Своб.индексиров.''): atomic and electronic structure--functional density methods--absorption--spectra--excited states--xylophages--pheromones
Аннотация: The B3LYD /6-31(p,d) density functional method is applied to pheromones of the forest xylophagous insects Ips typographus L., Monochamus urussovi Fisch., and Monochamus galloprovincialis Oliv. to calculate the absorption spectra and find excited states. The calculated results are used to assess the possible activity of the molecules when they are affected by solar radiation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Altin S., Gokhfeld D. M.
Заглавие : Magnetization loops and pinning force of Bi-2212 single-crystal whiskers
Место публикации : Physica C. - 2011. - Vol. 471, Is. 7-8. - P.217-221. - ISSN 0921-4534, DOI 10.1016/j.physc.2011.01.006
Примечания : Cited References: 40. - The work is supported by Project No. 7 of RAS Program "Quantum physics of condensed matter", Grant No. 13 of Lavrentyev competition of young researchers of SB RAS and Scientific and Technical Research Council of Turkey (TUBITAK) under Contract No. TUBITAK-109T747.
Предметные рубрики: T-C SUPERCONDUCTORS
HIGH-TEMPERATURE SUPERCONDUCTORS
JOSEPHSON VORTICES
GROWTH
BI2SR2CACU2O8+DELTA
DENSITY
STATE
FIELD
MELT
Ключевые слова (''Своб.индексиров.''): bi-2212--whisker--magnetization loop--pinning force--extended critical state model--bi-2212--extended critical state model--magnetization loop--pinning force--whisker--bi-2212--extended critical state model--magnetization loop--pinning force--whisker--flux pinning--magnetic fields--magnetization--critical current density (superconductivity)
Аннотация: Dependence of magnetization on applied magnetic field for single-crystal Bi-2212 whiskers was measured at different temperatures. Symmetric and asymmetric magnetization loops were successfully described by the extended critical state model (the extended Valkov-Khrustalev model). Pinning force of whiskers was investigated. (C) 2011 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 журнала
Шифр издания :
Автор(ы) : Petrov M. I., Gokhfeld D. M., Balaev D. A., Shaihutdinov K. A., Kummel R.
Заглавие : Andreev reflections and experimental current-voltage characteristics of break junctions of polycrystalline HTSC
Место публикации : Physica C: ELSEVIER SCIENCE BV, 2004. - Vol. 408: 7th International Conference on Materials and Mechanisms of Superconductive and High Temperature Superconductors (MAY 25-30, 2003, Rio de Janeiro, BRAZIL). - P620-622. - ISSN 0921-4534, DOI 10.1016/j.physc.2004.03.085
Примечания : Cited References: 3
Ключевые слова (''Своб.индексиров.''): andreev reflections--break junction--current-voltage characteristics--andreev reflections--break junction--current-voltage characteristics--andreev reflections--break junctions--elastic scattering--lattice defects--negative differential resistance--electric fields--heuristic methods--hysteresis--microcracks--polycrystalline materials--probability density function--quasicrystals--superconducting materials--yttrium barium copper oxides--current voltage characteristics
Аннотация: The temperature evolution of current-voltage characteristics (CVCs) of break junctions made from polycrystalline Y0.75Lu0.25Ba2Cu3O7 and La1.85Sr0.15CuO4 is investigated. The experimental CVCs have hysteretic features that reflect a part of a curve with negative differential resistance. The temperature evolution of the CVCs is discussed within the framework of the Kummel-Gunsenheimer-Nicolsky theory for superconductor/normal-metal/superconductor junctions considering multiple Andreev reflections. It is shown that the shape of the CVCs of break junctions is determined by the ratio of the number of "short" and "long" intergrain normal regions in the polycrystalline HTSC under investigation. (C) 2004 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gokhfeld D. M., Savitskaya N. E., Popkov S. I., Kuzmichev N. D., Vasyutin M. A., Balaev D. A.
Заглавие : Anisotropic magnetization of an NbN film
Место публикации : J. Exp. Theor. Phys. - 2022. - Vol. 134, Is. 6. - P.707-712. - ISSN 10637761 (ISSN), DOI 10.1134/S1063776122060097
Примечания : Cited References: 31. - We are grateful to I.V. Nemtsev for measurements on the scanning electron microscope, S.A. Skorobogatov for his help in magnetic measurements (scanning electron microscopy and magnetic measurements have been performed at the Krasnoyarsk Regional Collective Usage Center of the Federal Research Center “Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences”)
Аннотация: The structural and magnetic properties of a niobium nitride (NbN) film prepared by reactive sputtering onto a quartz substrate are investigated. It is shown using scanning electron microscopy that the film has a columnar structure with a diameter of crystallite columns of about 50 nm. The film magnetization loops are measured for the field orientation parallel and perpendicular to its surface. Based on the experimental data, the critical current densities of the film are estimated in both cases. For the field parallel to the film surface, the estimate is 6.5 × 104 A/cm2 at the liquid helium temperature. For the field perpendicular to the surface, the critical current density is close to the depairing current density (107 A/cm2). Analysis of the results based on different models of magnetic vortex pinning in superconductors shows that in the former case, pinning occurs at the boundaries of columns in the bulk of the sample, while in the latter case, it is determined by the influence of the surface barrier.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Formation of a spin density wave in copper metaborate by a spin polaron
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2004. - Vol. 16, Is. 32. - P5907-5914. - ISSN 0953-8984, DOI 10.1088/0953-8984/16/32/023
Примечания : Cited References: 12
Предметные рубрики: SOLITON LATTICE
CUB2O4
Ключевые слова (''Своб.индексиров.''): absorption--correlation methods--electric fields--infrared radiation--magnetization--mathematical models--polarons--specific heat--intraband transition--optical conductivity--spin density waves--spin polaron--copper compounds
Аннотация: Formation of incommensurate three-dimensional magnetic order below T* similar to 10 K in CuB2O4 is explained on the basis of strong correlation between the holes and localized spins. The Kondo lattice model is analysed for the case where spin polarons are the elementary excitations. The origin of the low-temperature specific heat maximum at T similar to 5 K is associated with a displacement of the polaron band bottom. A set of anomalies in the temperature dependence of the conductivity, shift of the optical conductivity maximum in the range of energies 0.02-0.12 eV and decreasing of the infrared absorption intensity is predicted.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Two-dimensional quantum spin liquid with S=1/2 spins interacting with acoustic phonons
Разночтения заглавия :авие SCOPUS: Two-dimensional quantum spin liquid with S = 1/2 spins interacting with acoustic phonons
Место публикации : Phys. Lett. A. - 2004. - Vol. 333, Is. 5-6. - P.446-449. - ISSN 0375-9601, DOI 10.1016/j.physleta.2004.10.064
Примечания : Cited References: 11
Предметные рубрики: ANTIFERROMAGNET
Ключевые слова (''Своб.индексиров.''): spin-phonon interactions--spin-liquid--spinon excitations--spin-liquid--spin-phonon interactions--spinon excitations--ferromagnetic material--acceleration--acoustics--article--density--energy--liquid--magnetic field--mathematical analysis--monte carlo method--phonon--quantum mechanics
Аннотация: The spin density of states of a two-dimensional antiferromagnet in magnetic field having spins-1/2 and interacting with acoustic phonons is investigated in the nonadiabatic approximation using the quantum Monte Carlo method. It is found the gap energy A in the single particle spin excitations spectrum closes at magnetic field Delta similar or equal to H-c, W-ph W-s and Delta similar or equal to (1/2)H-c, W-ph W-s, where W-ph and W-s are the bandwidths of phonon and spin excitations in antiferromagnet. (C) 2004 Elsevier B.V All rights reserved.
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