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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) : Lyashchenko S. A., Popov Z. I., Varnakov S. N., Popov E. A., Molokeev M. S., Yakovlev I. A., Kuzubov A. A., Ovchinnikov S. G., Shamirzaev T. S., Latyshev A. V., Saranin A. A.
Заглавие : Analysis of optical and magnetooptical spectra of Fe5Si3 and Fe3Si magnetic silicides using spectral magnetoellipsometry
Коллективы : Ministry of Education and Science of the Russian Federation [16.663.2014K, 14.604.21.0002 (RFMEFI60414X0002), 02.G25.31.0043], Russian Foundation for Basic Research [13-02-01265, 14-02-31309]
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 120, Is. 5. - P.886-893. - ISSN 1063, DOI 10.1134/S1063776115050155. - ISSN 10906509(eISSN)
Примечания : Cited References:31. - This study was financially supported by the Ministry of Education and Science of the Russian Federation (state assignment no. 16.663.2014K, agreement no. 14.604.21.0002 (RFMEFI60414X0002), and contract no. 02.G25.31.0043), the Program is Support of Leading Scientific Schools (project no. NSh-2886.2014.2), and the Russian Foundation for Basic Research (project nos. 13-02-01265 and 14-02-31309).
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
FILMS
ELLIPSOMETRY
Аннотация: The optical, magnetooptical, and magnetic properties of polycrystalline (Fe5Si3/SiO2/Si(100)) and epitaxial Fe3Si/Si(111) films are investigated by spectral magnetoellipsometry. The dispersion of the complex refractive index of Fe5Si3 is measured using multiangle spectral ellipsometry in the range of 250–1000 nm. The dispersion of complex Voigt magnetooptical parameters Q is determined for Fe5Si3 and Fe3Si in the range of 1.6–4.9 eV. The spectral dependence of magnetic circular dichroism for both silicides has revealed a series of resonance peaks. The energies of the detected peaks correspond to interband electron transitions for spin-polarized densities of electron states (DOS) calculated from first principles for bulk Fe5Si3 and Fe3Si crystals.
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Вид документа : Статья из сборника (выпуск продолж. издания)
Шифр издания :
Автор(ы) : Chepkasov I. V., Popov Z. I.
Заглавие : Analysis of thermal effects on copper nanoparticles synthesized from the gas phase
Коллективы : International scientific conference on radiation-thermal effects and processes in inorganic materials , International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials (Nov 03-08, 2014; Tomsk, Russia)
Место публикации : IOP Conf. Ser.: Mater. Sci. Eng. - 2015. - Vol. 81. - Ст.012033. - , DOI 10.1088/1757-899X/81/1/012033
Примечания : Cited References:14
Предметные рубрики: DEVICES
FILMS
Аннотация: Molecular dynamics method using the tight-binding potential to carry out simulation of ultrafast heating of the synthesized particles from the gas phase to a temperature T= 600K and T= 900K, at which the particles were kept about 10 ns. As a result of the simulation revealed that the method of ultrafast heating the particles to high temperatures virtually eliminates the possibility of a clusters of defective education, but as a result of the heat treatment, the some of investigated particles can disconnect (burst) into smaller clusters.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Fedorov D. A., Eliseeva N. S., Serjantova M. V., Kuzubov A. A.
Заглавие : DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures
Место публикации : Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P.2549-2552. - ISSN 0370-1972, DOI 10.1002/pssb.201200105
Примечания : Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations.
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
DEFECTS
STATE
MONOLAYER
POINTS
Ключевые слова (''Своб.индексиров.''): boron nitride--carbon silicide--elastic properties--graphene--magnetic properties--vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Hu J., Liu X., Yue C. L., Liu J. Y., Zhu H. W., He J. B., Wei J., Mao Z. Q., Antipina, L. Yu., Popov Z. I., Sorokin P.B., Liu T.J., Adams P.W., Radmanesh S. M. A., Spinu L., Ji H., Natelson D.
Заглавие : Enhanced electron coherence in atomically thin Nb3SiTe6
Коллективы : US National Science Foundation [DMR-1205469], NSF EPSCoR Cooperative Agreement [EPS-1003897], Louisiana Board of Regents; US Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46420], Russian Science Foundation [14-12-01217], Russian Federation [MK-6218.2015.2, 14.Z56.15.6218-MK], Leading Science School program [NSh-2886.2014.2], US Department of Energy, Office of Science, Basic Energy Sciences award [DE-FG02-06ER46337], US National Science Foundation under the NSF EPSCoR Cooperative Agreement [EPS-1003897]
Место публикации : Nat. Phys. - 2015. - Vol. 11, Is. 6. - P.471-476. - ISSN 1745, DOI 10.1038/NPHYS3321. - ISSN 17452481(eISSN)
Примечания : Cited References:38. - The authors are grateful to J. DiTusa for informative discussions. The work at Tulane is supported by the US National Science Foundation under grant DMR-1205469 and the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents. P.W.A. and T.J.L. acknowledge the support of the US Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-FG02-07ER46420. L.Y.A. and P.B.S. acknowledge the support of the Russian Science Foundation (project #14-12-01217) and are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and 'Lomonosov' Research Computing Center for the opportunity of using a cluster computer for the quantum-chemical calculations. P.B.S. acknowledges a Grant of the President of the Russian Federation for government support of young PhD scientists MK-6218.2015.2 (project ID 14.Z56.15.6218-MK). Z.I.P. acknowledges the support of the Leading Science School program (No NSh-2886.2014.2). D.N. and H.J. acknowledge support through the US Department of Energy, Office of Science, Basic Energy Sciences award DE-FG02-06ER46337. The work at UNO is supported by the US National Science Foundation under the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents.
Предметные рубрики: PHONON SCATTERING RATES
WEAK-LOCALIZATION
METAL-FILMS
Аннотация: It is now well established that many of the technologically important properties of two-dimensional (2D) materials, such as the extremely high carrier mobility in graphene(1) and the large direct band gaps in MoS2 monolayers(2), arise from quantum confinement. However, the influence of reduced dimensions on electron-phonon (e-ph) coupling and its attendant dephasing effects in such systems has remained unclear. Although phonon confinement(3-7) is expected to produce a suppression of e-ph interactions in 2D systems with rigid boundary conditions(6,7), experimental verification of this has remained elusive(8). Here, we show that the e-ph interaction is, indeed, modified by a phonon dimensionality crossover in layered Nb3SiTe6 atomic crystals. When the thickness of the Nb3SiTe6 crystals is reduced below a few unit cells, we observe an unexpected enhancement of the weak-antilocalization signature in magnetotransport. This finding strongly supports the theoretically predicted suppression of e-ph interactions caused by quantum confinement of phonons.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Popov Z. I., Gavryushkin P. N., Ovchinnikov S. G., Fedorov A. S.
Заглавие : First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures
Коллективы : Russian Science Foundation [14-17-00601], Russian Federation under Ministry of Education and Science [MD-500.2013.5, 14.B25.31.0032], Leading Science School program [NSh-2886.2014.2]
Место публикации : Russ. Geol. Geophys.: Elsevier Science, 2015. - Vol. 56, Is. 1-2. - P.164-171. - ISSN 1068, DOI 10.1016/j.rgg.2015.01.010. - ISSN 1878030X(eISSN)
Примечания : Cited References:50. - The study was supported by the Russian Science Foundation (grant no. 14-17-00601) and a grant for young scientists from the President of the Russian Federation (MD-500.2013.5) under a project of the Ministry of Education and Science (no. 14.B25.31.0032). The work of S.G. Ovchinnikov and Z.I. Popov was also supported by the Leading Science School program (no. NSh-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
Fe-C SYSTEM
AB-INITIO
OF-STATE
CARBON
MANTLE
Ключевые слова (''Своб.индексиров.''): iron carbide--earth's core--first-principles calculations--density--bulk--modulus--magnetic moment
Аннотация: Recent experimental studies have demonstrated that Fe3C is more stable than Fe7C3 under PT-conditions of the Earth's core. Theoretical calculations at 0 K, in turn, show the possible stability of Fe2C at the core pressures. Therefore, a theoretical modeling of iron carbides at 100 GPa, Fe2C loses its magnetic moment. Assuming carbon to be the only light element in the system, the first-principles calculations yield 2.7-2.9 and 2.0-2.2 wt.% C at the boundary of the inner core at 5000 and 7000 K, respectively.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Osipova I. V., Tomashevich Y. V., Glushchenko G. A., Fedorov A. S., Popov Z. I., Bulina N. V., Vereshchagin S. N., Zhizhaev A. M., Cherepakhin A. V.
Заглавие : Hydrogenation of the Nanopowders That Form in a Carbon-Helium Plasma Stream during the Introduction of Ni and Mg
Разночтения заглавия :авие SCOPUS: Hydrogenation of the nanopowders that form in a carbon-helium plasma stream during the introduction of ni and Mg
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 113, Is. 6. - P1057-1062. - ISSN 1063-7761, DOI 10.1134/S1063776111140135
Примечания : Cited References: 9. - This work was supported by the Russian Foundation for Basic Research, project no. 09-03-00383-a.
Ключевые слова (''Своб.индексиров.''): carbon atoms--composite nanoparticles--high temperature--hydrogen absorption--hydrogen atoms--island growth--magnesium hydride--magnesium surface--nano powders--nickel atoms--plasma streams--atoms--carbon--composite materials--density functional theory--electron beams--helium--hydrogen--hydrogenation--nanoparticles--nickel--scanning electron microscopy--thermogravimetric analysis--x ray photoelectron spectroscopy--magnesium
Аннотация: Composite nanoparticles consisting of magnesium, nickel, and carbon atoms are studied both theoretically and experimentally. The calculations performed in terms of the density functional theory show that the jump frequency of hydrogen atoms in nickel-containing magnesium hydride increases substantially near impurity nickel atoms; as a result, the rate of hydrogen absorption by magnesium also increases. Nickel on the magnesium surface is shown to be absorbed via an island growth mechanism. Composite Mg-C, Ni-C, and Mg-Ni-C powders are produced by plasmachemical synthesis in a carbon-helium plasma stream. Hydrogen is introduced into a chamber during synthesis. It is found by X-ray photoelectron spectroscopy and thermogravimetric analysis that, among these three composites, only Mg-Ni-C contains magnesium fixed in the MgH2 compound. The process of such "ultrarapid" hydrogenation of magnesium, which occurs in the time of formation of composite nanoparticles, can be explained by the catalytic action of nickel, which is enhanced by a high temperature. Scanning electron microscopy micrographs demonstrate the dynamics of the dehydrogenation of Mg-Ni-C composite nanoparticles in heating by an electron beam.
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Вид документа : Статья из сборника (выпуск монографической серии)
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I.
Заглавие : Theoretical investigation of NiI2 based bilayer heterostructures
Коллективы : Asian School-Conference on Physics and Technology of Nanostructured Materials
Место публикации : Key Eng. Mater. - 2019. - Vol. 806 KEM. - P.10-16. - , DOI 10.4028/www.scientific.net/KEM.806.10
Примечания : Cited References: 38. - N. S. M. acknowledges the financial support of the RFBR project No. 16-32-60003 mol_a_dk.
Аннотация: The electronic structure of nickel iodide monolayer in NiI2/ScX2 (X = S, Se and Te) and NiI2/NiTe2 heterostructures was investigated by density functional theory (DFT). The spin-asymmetric semiconducting behavior of NiI2 monolayer in these interfaces was observed. The width of the band gap of the NiI2 monolayer practically does not change in heterostructures and remains at the level of 1.7 and 3.0 eV for minor and major spin channels, respectively. The NiI2 layer can be p-doped by stacking with ScX2 dichalcogenides. On the contrary, charge transfer (~0.01 |e| per f.u.) from NiTe2 leads to n-doping of NiI2. As a result, the Fermi level shifts up to the area of NiI2 conduction band with spin down carriers only, which gives prospects of using this material in spin filter applications. The electronic structure of NiI2/ScTe2 under isotropic deformation in the plane remains the same under tension and compression within 5%, except for a small change in the band gap in the composite layers of NiI2 within 25%. This allows one to conclude about the stability of the electronic properties under deformations, which gives possibility to use the heterostructures in flexible electronics devices. © 2019 Trans Tech Publications Ltd, Switzerland
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Fedorov D. A., Popov Z. I., Anan'eva Y. E., Eliseeva N. S., Kuzubov A. A.
Заглавие : Mobility of Vacancies under Deformation and Their Effect on the Elastic Properties of Graphene
Разночтения заглавия :авие SCOPUS: Mobility of vacancies under deformation and their effect on the elastic properties of graphene
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 5. - P820-824. - ISSN 1063-7761, DOI 10.1134/S1063776111040042
Примечания : Cited References: 35
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
GRAPHITE SURFACES
DEFECTS
IRRADIATION
HYDROGEN
POINTS
Ключевые слова (''Своб.индексиров.''): ab initio--applied strain--density-functional methods--elastic properties--graphene sheets--linear dependence--potential barriers--transition state theories--young's modulus--elasticity--graphene
Аннотация: The effect of isolated vacancies on the elastic properties of a graphene sheet has been investigated by the ab initio density functional method. An almost inverse linear dependence of the Young's modulus on the concentration of vacancies has been revealed. The height of potential barriers for the motion of vacancies in various directions has been calculated as a function of various independent applied strains. The velocity of vacancies at various temperatures has been calculated as a function of applied strains using the transition state theory. DOI: 10.1134/S1063776111040042
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10.

Вид документа : Статья из сборника (выпуск продолж. издания)
Шифр издания :
Автор(ы) : Fedorov A. S., Kovaleva E. A., Lubkova T. A., Popov Z. I., Kuzubov A. A., Visotin M. A., Irle S.
Заглавие : Molecular dynamical modelling of endohedral fullerenes formation in plasma
Коллективы : International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials
Место публикации : IOP Conf. Ser.: Mater. Sci. Eng. - 2016. - Vol. 110, Is. 1. - , DOI 10.1088/1757-899X/110/1/012078
Аннотация: The initial stages of fullerene and endohedral metallofullerene (EMF) synthesis in carbon-helium plasma at 1500 K and 2500 K have been simulated with quantum chemical molecular dynamics (MD) based on density-functional tight-binding (DFTB). The cases of formation of large (>100 atoms) sp2-carbon clusters with scandium atoms inside were observed. These clusters are considered as precursors of fullerenes or EMFs, and thus it is shown that formation of EMFs can be explained within the framework of »shrinking hot giant« mechanism. Also, the dependence of formation rates on plasma parameters, including temperature, buffer gas and metal atoms concentrations, has been studied.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Entani, Shiro, Larionov K. V., Popov Z. I., Takizawa, Masaru, Mizuguchi, Masaki, Watanabe, Hideo, Li, Songtian, Naramoto, Hiroshi, Sorokin, Pavel B., Sakai, Seiji
Заглавие : Non-chemical fluorination of hexagonal boron nitride by high-energy ion irradiation
Место публикации : Nanotechnology. - 2020. - Vol. 31, Is. 12. - Ст.125705. - ISSN 0957-4484, DOI 10.1088/1361-6528/ab5bcc. - ISSN 1361-6528 (eISSN)
Примечания : Cited References: 53
Аннотация: Two-dimensional materials such as hexagonal boron nitride (h-BN) and graphene have attracted wide attention in nanoelectronics and spintronics. Since their electronic characteristics are strongly affected by the local atomic structure, the heteroatom doping could allows us to tailor the electronic and physical properties of two-dimensional materials. In this study, a non-chemical method of heteroatom doping into h-BN under high-energy ion irradiation was demonstrated for the LiF/h-BN/Cu heterostructure. Spectroscopic analysis of chemical states on the relevant atoms revealed that 6 ± 2% fluorinated h-BN are obtained by the irradiation of 2.4 MeV Cu2+ ions with the fluence up to 1014 ions/cm2. It was shown that the high-energy ion irradiation leads to a single-sided fluorination of h-BN by the formation of the fluorinated sp 3-hybridized BN.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Tarasov I. A., Popov Z. I., Varnakov S. N., Molokeev M. S., Fedorov A. S., Yakovlev I. A., Fedorov D. A., Ovchinnikov S. G.
Заглавие : Optical characteristics of an epitaxial Fe3Si/Si(111) iron silicide film
Коллективы : Russian Foundation for Basic Research [13-02-01265, 14-02-31309]; Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools [NSh-2886.2014.2]; Russian Ministry of Education and Science [02.G25.31.0043]; Presidium of the Russian Academy of Sciences [24.34]
Место публикации : JETP Letters. - 2014. - Vol. 99, Is. 10. - P.565-569. - ISSN 0021-3640, DOI 10.1134/S0021364014100105. - ISSN 1090-6487
Примечания : Cited References: 24. - This work was supported by the Russian Foundation for Basic Research (project nos. 13-02-01265 and 14-02-31309), 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), by the Russian Ministry of Education and Science (state contract no. 02.G25.31.0043), and by the Presidium of the Russian Academy of Sciences (program no. 24.34).
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
N-K PLANE
GROWTH
FE3-XMNXSI
Аннотация: The dispersion of the relative permittivity E of a 27-nm-thick epitaxial Fe3Si iron silicide film has been measured within the E = 1.16-4.96 eV energy range using the spectroscopic ellipsometry technique. The experimental data are compared to the relative permittivity calculated in the framework of the density functional theory using the GGA-PBE approximation. For Fe3Si, the electronic structure and the electronic density of states (DOS) are calculated. The analysis of the frequencies corresponding to the transitions between the DOS peaks demonstrates qualitative agreement with the measured absorption peaks. The analysis of the single wavelength laser ellipsometry data obtained in the course of the film growth demonstrates that a continuous layer of Fe3Si iron silicide film is formed if the film thickness achieves 5 nm.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Shatskiy A. F., Ovchinnikov S. G., Popov Z. I., Ponomarev D. S., Ohtani E.
Заглавие : Phase transformations of Fe3N-Fe4N iron nitrides at pressures up to 30 GPa studied by in situ X-ray diffractometry
Коллективы : Ministry of Education and Science of the Russian Federation [14.B37.21.1261, 14.B25.31.0032]; Siberian Branch, Russian Academy of Sciences [97]
Место публикации : JETP Letters. - 2014. - Vol. 98, Is. 12. - P.805-808. - ISSN 0021-3640, DOI 10.1134/S0021364013250140. - ISSN 1090-6487
Примечания : Cited References: 23. - This work was supported by the Ministry of Education and Science of the Russian Federation (project nos. 14.B37.21.1261 and 14.B25.31.0032) and, in part, by the Siberian Branch, Russian Academy of Sciences (integration project no. 97 for 2012-2014). The experiments were performed in cooperation between the Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, and Tohoku University (Global Center of Excellence program "Advanced Science and Technology Center for the Dynamic Earth").
Предметные рубрики: EQUATION-OF-STATE
MAGNETIC-PROPERTIES
EPSILON-Fe3N1+X
1ST-PRINCIPLES
DIFFRACTION
GAMMA-Fe4N
TRANSITION
Fe4N
Аннотация: The parameters of the equation of state of the stable epsilon-Fe3Nx (where x = 0.8) nitride in the Fe-N system have been determined at pressures up to 30 GPa and temperatures up to 1273 K. The parameters V-0 = 81.48(2) angstrom(3), K-T = 162(3) GPa, K-T = 4.0 = 1.66(2), gamma(0) = 555 K, and q = 1 have been determined for epsilon-Fe3N0.8 by the approximation of the P V T data with the Vinet equation of state and the thermal parameters within the formalism. No anomalous change in the volume of the cell owing to possible magnetic transitions has been revealed. The instability of Fe4N at high pressures and Fe3N in the presence of a deficit of nitrogen in the system has been established. The stable phase in the temperature range of 300-673 K and the pressure range of 20-30 GPa is epsilon-Fe3N rather than epsilon-Fe3N0.8.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Kuzubov A. A., Visotin M. A.
Заглавие : Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures
Место публикации : Phys. Status Solidi B. - 2015. - Vol. 252, Is. 11. - P.2407-2411. - ISSN 0370-1972, DOI 10.1002/pssb.201552226
Примечания : Cited References: 27. - This work was supported by the Ministry of Education and Science of Russia (Russian-Japanese joined project, Agreement No. 14.613.21.0010, ID RFMEFI61314 x 0010). The authors are grateful to the Joint Supercomputer Center of Russian Academy of Sciences, Moscow and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for the opportunity of using their computer clusters to perform the calculations
Предметные рубрики: BRILLOUIN-ZONE INTEGRATIONS
INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
DIRAC FERMIONS
ELECTRON-GAS
TRANSITION
POINTS
Ключевые слова (''Своб.индексиров.''): dft calculations--dirac cones--graphene--nanoparticles
Аннотация: A new family of planar nanostructures having graphene-like electronic band structure is theoretically investigated by density functional theory (DFT). Based on general perturbation theory and a tight-binding model, it was shown that graphene-like planar structures, consisting of identical nanoparticles with relatively weak contacts between them, should have an electronic band structure with Dirac cones. Two such structures, consisting of 71- or 114-silicon atom nanoparticles, were investigated by DFT using VASP software package. The band-structure calculations show the presence of Dirac cones with electron group velocity equal to 1.05 × 105 and 0.53 × 105 m/s, respectively. By generalizing the theory, a new family of 3D structures having intersecting areas with linear dispersion in the band structures was derived. As an example, the band structure of identical 25-atom silicon nanoclusters arranged in a simple cubic lattice was calculated. It was shown that the band structure has features similar to the Dirac cones.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Glushchenko G. A., Fedorov A. S., Popov Z. I., Zhizhaev A. M., Cherepakhin A. V., Osipova I. V., Tomashevich Y. V., Vereshchagin S. N.
Заглавие : Small size particles of different metal alloys with protective shell for Hydrogen storage
Место публикации : NATO Science for Peace and Security Series C: Environmental Security. - 2011. - Т. 2, № . - С. 167-175. - ISSN 1874-6519, DOI 10.1007/978-94-007-0899-0_14
РИНЦ
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16.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Varnakov S. N., Yakovlev I. A., Tarasov I. A., Popov Z. I., Molokeev M. S., Zharkov S. M., Ovchinnikov S. G.
Заглавие : Structure, optical, and magnetooptical properties of magnetic silicide Fe3Si and Fe5Si3
Коллективы : International Conference on Advances in Functional Materials
Место публикации : Int. Conf. on Adv. in Funct. Mater. . - 2015
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Popov Z. I., Fedorov A. S., Litasov K. D., Ovchinnikov S. G.
Заглавие : The iron carbides at high pressures studied by first principles calculations: Revisited
Коллективы : Crystallogenesis and Mineralogy, International Conference (3; 2013 ; 27 Sept.-1 Oct. 1; Novosibirsk)
Место публикации : 3 Int. Conf. “Crystallogenesis and Mineralogy": Abstracts. - 2013. - P.316-317
Материалы конференции
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18.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Lyashchenko S. A., Yakovlev I. A., Maximova O. A., Shevtsov D. V., Zabluda V. N., Popov Z. I., Molokeev M. S., Kuzubov A. A., Varnakov S. N., Ovchinnikov S. G.
Заглавие : The temperature dependences of optical and magneto-optical properties of iron silicides
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016): abstracts/ ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk: KIP RAS SB, 2016. - Ст.P6.11. - P.319. - ISBN 978-5-904603-06-9 (Шифр -478014040)
Примечания : References: 3. - The work was supported by The Complex program of SB RAS № II.2P, project 0358-2015-0004
Ключевые слова (''Своб.индексиров.''): ellipsometry--magneto-optic effects--fe-si system
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Popov Z. I., Fedorov A. S., Serzhantova M. V., Denisov V. M., Tomilin F. N.
Заглавие : Theoretical study of sorption and diffusion of lithium atoms on the surface of crystalline silicon and inside it
Место публикации : JETP Letters. - 2013. - Vol. 97, Is. 11. - P.634-638. - ISSN 0021-3640, DOI 10.1134/S0021364013110088
Аннотация: The energy of the sorption and diffusion of lithium atoms on the reconstructed (4 ? 2) (100) silicon surface in the process of their transport into near-surface layers, as well as inside crystalline silicon, at various lithium concentrations have been investigated within the density functional theory. It has been shown that single lithium atoms easily migrate on the (100) surface and gradually fill the surface states (T3 and L) located in channels between silicon dimers. The diffusion of lithium into near-surface silicon layers is hampered because of high potential barriers of the transition (1.22 eV). The dependences of the binding energy, potential barriers, and diffusion coefficient inside silicon on distances to the nearest lithium atoms have also been examined. It has been shown that an increase in the concentration of lithium to the Li0.5Si composition significantly reduces the transition energy (from 0.90 to 0.36 eV) and strongly increases (by one to three orders of magnitude) the lithium diffusion rate. В© 2013 Pleiades Publishing, Ltd.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Kuzubov A. A., Ovchinnikov S. G.
Заглавие : Theoretical study of the diffusion of lithium in crystalline and amorphous silicon
Место публикации : JETP Letters. - 2012. - Vol. 95, Is. 3. - P.143-147. - ISSN 0021-3640, DOI 10.1134/S0021364012030058
Примечания : Cited References: 28. - We are grateful to the Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences; the Interdepartmental Supercomputer Center, Russian Academy of Sciences; and the Computer Center, Siberian Federal University, for the use of their computer clusters for performing all calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013).
Предметные рубрики: ACCELERATED MOLECULAR-DYNAMICS
AB-INITIO
INFREQUENT EVENTS
SIMULATION
RELAXATION
HYDROGEN
POINTS
SI
Аннотация: The effect of the lattice deformation on potential barriers for the motion of a lithium atom in crystalline silicon has been studied through ab initio density functional calculations. A new universal method of calculating the diffusion coefficient of an admixture in amorphous solid media through the activation mechanism has been proposed on the basis of these data. The method is based on the calculation of the statistical distribution of potential barriers for the motion of an admixture atom between minima depending on the position of neighboring atoms. First, the amorphous structure, which is generated by annealing from the crystalline structure with vacancies, has been simulated. Then, the statistical distribution of the potential barriers in the amorphous structure for various local environments of the admixture atoms has been calculated by means of linear regression with the parameters determined for barriers in crystalline silicon subjected to different deformations. The diffusion coefficient of the admixture has been calculated from this distribution by using the Arrhenius formula. This method has been tested by the example of crystalline and amorphous silicon with admixture of lithium atoms. The method demonstrates that the diffusion of lithium in amorphous silicon is much faster than that in crystalline silicon; this relation is confirmed experimentally.
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