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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Tarasov I. A., Visotin M. A., Solovyov L. A., Fedorov A. S., Yakovlev I. A., Tarasov A. S., Varnakov S. N., Ovchinnikov S. G.
Заглавие : A way for targeted synthesis of higher manganese silicides: a new Mn17Si30 phase and its distinctive features
Коллективы : Nanostructures: Physics and Technology, International Symposium, Институт физики им. Б. И. Степанова НАН Беларуси, Санкт-Петербургский национальный исследовательский Академический университет Российской академии наук, Физико-технический институт им. А.Ф. Иоффе РАН, Научно-технологический центр микроэлектроники и субмикронных гетероструктур Российской академии наук
Место публикации : Nanostructures: physics and technology: proc. 26th Int. symp. - 2018. - P.209-210. - ISBN 978-985-7202-35-5
Примечания : Cited References: 3
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Tarasov I. A., Visotin M. A., Kuznetsova T. V., Solovyov L. A., Fedorov A. S., Yakovlev I. A., Tarasov A. S., Varnakov S. N., Ovchinnikov S. G.
Заглавие : A way for targeted synthesis of higher manganese silicides: a new Mn17Si3O phase and its distinctive features
Коллективы : Federal Research Center KSC SB RAS, Kirensky Institute of Physics, Research Institute of Agriculture and Ecology of the Arctic, Siberian Federal Univercity
Место публикации : International school/workshop on actual problems of condensed matter physics: Program. Book of abstracts/ ed. S. G. Ovchinnikov. - Norilsk, 2018. - P.14-15. - ISBN 978-5-904603-08-3
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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) : Manakhov A., Fukova S., Necas D., Michlicek M., Ershov S., Elias M., Visotin M. A., Popov Z., Zajickova L.
Заглавие : Analysis of epoxy functionalized layers synthesized by plasma polymerization of allyl glycidyl ether
Место публикации : Phys. Chem. Chem. Phys. - 2018. - Vol. 20, Is. 30. - P.20070-20077. - ISSN 14639076 (ISSN), DOI 10.1039/c8cp01452c
Примечания : Cited References: 32. - Authors gratefully acknowledge the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST ‘‘MISiS’’ (K4-2016-005), implemented by a governmental decree dated 16th of March 2013, N 211. Authors also acknowledge the project CEITEC 2020 (LQ1601) with financial support from the Ministry of Education, Youth and Sports of the Czech Republic (MEYS CR) under the National Sustainability Programme II. Part of the work was carried out with the support of CEITEC Nano Research Infrastructure (MEYS CR, 2016–2019). MM is a Brno PhD Talent scholarship holder – funded by Brno city municipality.
Аннотация: The deposition of epoxide groups by plasma polymerization opens new horizons for robust and quick immobilization of biomolecules on any type of substrate. However, as of now there are just very few papers dealing with the deposition of epoxy layers by plasma polymerization, probably due to the high reactivity of this group leading to a low functionalization efficiency. In this work we carried out an extensive experimental and theoretical investigation of plasma synthesis of epoxide groups from a low pressure allyl glycydyl ether (AGE) plasma. The influence of composite parameter W/F and the working pressure on the density of epoxide groups and the layer stability was thoroughly addressed. It was found that by increasing the working pressure it is possible to sufficiently raise the concentration of epoxide groups. The composite parameter W/F was shown to be a crucial parameter in affecting the density of epoxides. An optimal value of W/F of around 2.3 eV per molecule leading to the highest density of epoxides produced in the process at 15 Pa was revealed through FT-IR and XPS findings. This value correlates well with the ab initio calculations suggesting that the lowest bond dissociation energy belongs to the C-O bond of the epoxide ring. Therefore, in order to increase the density of epoxides deposited by plasma polymerization, a precursor molecule containing at least two epoxide rings is strongly advised to be employed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A., Gerasimov V. S., Polyutov S. P., Avramov P. A.
Заглавие : Charge transfer plasmons in the arrays of nanoparticles connected by conductive linkers
Место публикации : J. Chem. Phys. - 2021. - Vol. 154, Is. 8. - Ст.012009. - ISSN 00219606 (ISSN), DOI 10.1063/5.0040128
Примечания : Cited References: 41. - This study was supported by the Russian Science Foundation, Project No. 18-13-00363
Аннотация: Charge transfer plasmons (CTPs) that occur in different topology and dimensionality arrays of metallic nanoparticles (NPs) linked by narrow molecular bridges are studied. The occurrence of CTPs in such arrays is related to the ballistic motion of electrons in thin linkers with the conductivity that is purely imaginary, in contrast to the case of conventional CTPs, where metallic NPs are linked by thick bridges with the real optical conductivity caused by carrier scattering. An original hybrid model for describing the CTPs with such linkers has been further developed. For different NP arrays, either a general analytical expression or a numerical solution has been obtained for the CTP frequencies. It has been shown that the CTP frequencies lie in the IR spectral range and depend on both the linker conductivity and the system geometry. It is found that the electron currents of plasmon oscillations correspond to minor charge displacements of only few electrons. It has been established that the interaction of the CTPs with an external electromagnetic field strongly depends on the symmetry of the electron currents in the linkers, which, in turn, are fully governed by the symmetry of the investigated system. The extended model and the analytical expressions for the CTPs frequencies have been compared with the conventional finite difference time domain simulations. It is argued that applications of this novel type of plasmon may have wide ramifications in the area of chemical sensing.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A., Eremkin E. V., Krasnov P. O., Agren H., Polyutov S. P.
Заглавие : Charge-transfer plasmons of complex nanoparticle arrays connected by conductive molecular bridges
Место публикации : Phys. Chem. Chem. Phys. - 2022. - Vol. 24, Is. 32. - P.19531-19540. - ISSN 14639076 (ISSN), DOI 10.1039/d2cp01811j
Примечания : Cited References: 43. - The work is supported (ASF, EVE, POK, and SPP) by the Russian Science Foundation (project no. 18-13-00363)
Аннотация: Charge-transfer plasmons (CTP) in complexes of metal nanoparticles bridged by conductive molecular linkers are theoretically analysed using a statistic approach. The applied model takes into account the kinetic energy of carriers inside the linkers including its dissipation and the Coulomb energy of the charged nanoparticles. The plasmons are statistically investigated for systems containing a large number of complexes of bridged nanoparticles of realistic sizes generated using a simplified molecular dynamics algorithm, where the geometries of the complexes are dependent on the rate of connection of the linkers with the nanoparticles. As illustrated, the distribution of CTP frequencies in the generated nanoparticle complexes is very inhomogeneous. It has a narrow peak, corresponding to CTP plasmons in dimers, and two broad peaks, corresponding mainly to low and high-frequency oscillations in chains of connected nanoparticles. It is found that in general the plasmon frequencies depend inversely on the value of the complex dipole moment of the plasmon oscillation, where the assumption follows that low-frequency plasmons will be more efficiently excited in an external electromagnetic field. To calculate the CTP energy absorption in this field two model modifications are proposed: a system-external electromagnetic field interaction model and a simplified broadening plasmon peak model where the plasmons are calculated at first without damping and where the delta-shaped oscillation peaks are broadened then due to the damping. It is demonstrated that both modifications lead to a wide and almost monotonic absorption in the IR region for all generated systems containing a large number of bridged nanoparticles due to the presence of a large number of CTPs in this region.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Krasnov P. O., Visotin M. A., Tomilin F. N., Polyutov S. P., Ågren H.
Заглавие : Charge-transfer plasmons with narrow conductive molecular bridges: A quantum-classical theory
Место публикации : J. Chem. Phys. - 2019. - Vol. 150, Is. 24. - Ст.244125. - ISSN 0021-9606, DOI 10.1063/1.5131734. - ISSN 1089-7690(eISSN)
Примечания : Cited References: 56. - This study was supported by the Russian Science Foundation, Project No. 18-13-00363.
Аннотация: We analyze a new type of plasmon system arising from small metal nanoparticles linked by narrow conductive molecular bridges. In contrast to the well-known charge-transfer plasmons, the bridge in these systems consists only of a narrow conductive molecule or polymer in which the electrons move in a ballistic mode, showing quantum effects. The plasmonic system is studied by an original hybrid quantum-classical model accounting for the quantum effects, with the main parameters obtained from first-principles density functional theory simulations. We have derived a general analytical expression for the modified frequency of the plasmons and have shown that its frequency lies in the near-infrared (IR) region and strongly depends on the conductivity of the molecule, on the nanoparticle–molecule interface, and on the size of the system. As illustrated, we explored the plasmons in a system consisting of two small gold nanoparticles linked by a conjugated polyacetylene molecule terminated by sulfur atoms. It is argued that applications of this novel type of plasmon may have wide ramifications in the areas of chemical sensing and IR deep tissue imaging.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A.
Заглавие : DFT investigation of electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3 : Invited
Коллективы : Federal Research Center KSC SB RAS, Kirensky Institute of Physics, Siberian Federal Univercity, International Workshop on Actual Problems of Condensed Matter Physics
Место публикации : Int. workshop on actual probl. of cond. matt. phys.: Program. Book of abstracts/ Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. - Krasnoyarsk, 2017. - P.20
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A., Fedorov A. S.
Заглавие : DFT investigation of electronic structures and magnetic properties of halides family MeHal3 (Me=Ti, Mo,Zr,Nb, Ru, Hal=Cl,Br,I) one dimensional structures
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН , Russian Science Foundation [16-13-00060]; Russian Foundation for Basic Research [RFBR 16-32-60003 mol_a_dk]
Место публикации : J. Magn. Magn. Mater.: Elsevier Science, 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P.93-96. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2016.12.054. - ISSN 1873-4766(eISSN)
Примечания : Cited References:16. - This work was supported by the Russian Science Foundation, Project no. 16-13-00060. N.S.M. thanks the Russian Foundation for Basic Research, project RFBR 16-32-60003 mol_a_dk, for the financial support of ZrIINF3/INF, TiIINF3/INF and NbIINF3/INF electronic structure calculations
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE
Ключевые слова (''Своб.индексиров.''): transition metal trihalides--magnetic properties--thermoelectric--conversion--density functional theory
Аннотация: Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal3) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded by halides atoms. Chains are connected to each other by weak interactions. All TMHal3 compounds were found to be conductive along chain axis except of MoBr3 which is indirect gap semiconductor. It was shown that NbI3 and MoBr3 have large magnetic moments on metal atoms (1.17 and 1.81 µB, respectively) but other TMHal3 materials have small or zero magnetic moments. For all structures ferromagnetic and anti-ferromagnetic phases have almost the same energies. The causes of these properties are debated.
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10.

Вид документа : Статья из журнала (Препринт)
Шифр издания :
Автор(ы) : Kuz'min V. I., Visotin M. A., Nikolaev S. V., Ovchinnikov S. G.
Заглавие : Doping and temperature evolution of pseudogap and spin-spin correlations in the two-dimensional Hubbard model [Electronic resource]
Место публикации : ArXiv. - 2020. - Ст.2001.05143
Вид и объем ресурса: Electronic text data
Примечания : Cited References: 86. - The reported study was funded by RFBR according to the research project No. 18-32-00256 (all the results concerning the influence of short-range correlations on the electronic spectral properties). The reported study was also funded by Russian Foundation for Basic Research and Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research projects “Electronic correlation effects and multiorbital physics in iron-based materials and cuprates” number 19-42-240007, and “Features of electron-phonon coupling in high-temperature superconductors with strong electron correlations” number 18-42-240017
Предметные рубрики: Strongly Correlated Electrons
Аннотация: Cluster perturbation theory is applied to the two-dimensional Hubbard t−t′−t′′−U model to obtain doping and temperature dependent electronic spectral function with 4×4 and 12-site clusters. It is shown that evolution of the pseudogap and electronic dispersion with doping and temperature is similar and in both cases it is significantly influenced by spin-spin short-range correlations. When short-range magnetic order is weakened by doping or temperature and Hubbard-I like electronic dispersion becomes more pronounced, the Fermi arc turns into large Fermi surface and the pseudogap closes. It is demonstrated how static spin correlations impact the overall dispersion's shape and how accounting for dynamic contributions leads to momentum-dependent spectral weight at the Fermi surface and broadening effects.
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