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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Sakai S., Entani S., Ohtomo M., Matsumoto Y., Naramoto H.
Заглавие : Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature
Место публикации : J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P.2003-2008. - ISSN 1948-7185, DOI 10.1021/jz300625t
Примечания : Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.).
Предметные рубрики: MOLECULAR-ORBITAL METHOD
WALLED CARBON NANOTUBES
GRAPHENE NANORIBBONS
ELECTRONIC-STRUCTURE
OPTICAL-TRANSITIONS
SOLIDS
BOND
Aromatic rings
Conical surfaces
Finite length
Fragment molecular orbital methods
Graphene nanoribbons
Intrinsic curvature
Nanoribbons
Out-of-plane
Structural stress
Ключевые слова (''Своб.индексиров.''): zigzag nanoribbons--hexagonal atomic lattices--fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sutormin V. S., Крахалев, Михаил Николаевич, Prishchepa O. O., Zyryanov V. Ya.
Заглавие : Electrically controlled local Frédericksz transition in a layer of a nematic liquid crystal
Место публикации : JETP Letters. - 2012. - Vol. 96, Is. 8. - P.511-516. - ISSN 0021-3640, DOI 10.1134/S0021364012200131
Примечания : Cited References: 18. - This work was supported by the Russian Foundation for Basic Research (project nos. 12-03-00816, 12-02-31613, and 12-03-31144); by the Presidium of the Russian Academy of Sciences (project nos. 24.29 and 24.32); by the Siberian Branch, Russian Academy of Sciences (project nos. 30 and 101); and by the Ministry of Education and Science of the Russian Federation (state contract no. 14.V37.21.0730, federal program "Human Capital for Science and Education in Innovative Russia").
Предметные рубрики: ANCHORING TRANSITIONS
INTERFACE
ORIENTATION
SURFACES
Аннотация: A local Frédericksz transition caused by electrically controlled surface anchoring in a nematic liquid crystal has been implemented owing to the displacement of surface-active ions. In the initial case, the nematic is homeotropically aligned by monomolecular layers of cetyltrimethylammonium bromide cations adsorbed on the surface of substrates. One of the substrates in a static electric field becomes free of a cation layer and specifies planar boundary conditions; as a result, a homeoplanar orientation structure is formed. The features of the dynamics of the optical response of the cell under study that are characteristic of the effect under consideration are discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sutormin V. S., Krakhalev M. N., Prishchepa O. O., Lee W., Zyryanov V. Ya.
Заглавие : Electro-optical response of an ionic-surfactantdoped nematic cell with homeoplanar-twisted configuration transition
Коллективы : Russian Foundation for Basic Research [12-03-00816]; Siberian Branch of the Russian Academy of Sciences (SB RAS) [30, 24.32]; Ministry of Science and Technology of Taiwan through an NSC-SB-RAS joint project [NSC 103-2923-M-009-003-MY3]
Место публикации : Opt. Mater. Express: Optical Society of America, 2014. - Vol. 4, Is. 4. - P.810-815. - ISSN 2159-3930, DOI 10.1364/OME.4.000810
Примечания : Cited References: 16. - This work was partially supported by the Russian Foundation for Basic Research (project No. 12-03-00816), and by the Siberian Branch of the Russian Academy of Sciences (SB RAS) through Grants Nos. 30, 24.32, and by the Ministry of Science and Technology of Taiwan under Grant No. NSC 103-2923-M-009-003-MY3 through an NSC-SB-RAS joint project.
Предметные рубрики: LIQUID-CRYSTAL
ORIENTATION
SURFACES
LAYER
Аннотация: This study is concerned with the optical response of an electro-optical material consisting of nematic liquid crystal as well as ionic surfactant as a dopant. The dopant is a key component to carry out the working of the resulting device through configuration switching. The operational principle is based on the surface anchoring transition induced by a steady electric field. The dynamic characteristics of the electro-optical cell can be considerably improved when the nematic layer is reoriented from the initially homeoplanar director configuration into the twisted state. Besides, a method to shorten the relaxation time is demonstrated by using a controlling pulse with a bipolar waveform. (C)2014 Optical Society of America
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ohtomo M., Yamauchi Y., Kuzubov A. A., Eliseeva N. S., Avramov P. V., Entani S., Matsumoto Y., Naramoto H., Sakai S.
Заглавие : Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111)
Место публикации : Appl. Phys. Lett.: American Institute of Physics, 2014. - Vol. 104, Is. 5. - Ст.51604. - ISSN 0003-6951, DOI 10.1063/1.4863324. - ISSN 1077-3118
Примечания : Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science.
Предметные рубрики: METASTABLE DEEXCITATION SPECTROSCOPY
METAL-SURFACES
FILMS
TRANSITION
Аннотация: Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Balaev A. D., Freydman A. L.
Заглавие : Implementation of the Astrov method for measuring the ME E effect with the use of a vibrating-coil magnetometer
Место публикации : J. Surf. Invest.: Pleiades Publishing, 2014. - Vol. 8, Is. 1. - P.17-19. - ISSN 1027-4510, DOI 10.1134/S1027451014010078. - ISSN 1819-7094
Примечания : Cited References: 12
Предметные рубрики: Surfaces and Interfaces, Thin Films
Ключевые слова (''Своб.индексиров.''): ac voltage--external fields--magnetization hysteresis--repolarization--temperature dependence
Аннотация: A setup is developed for measuring the ME E effect by fixing the amplitude of magnetization oscillations upon the repolarization of a sample, caused by the application of ac voltage to the sample plates. The temperature dependence of the ME E effect in a Ga2 - xFexO3 single-crystal sample is measured in external fields from 0.25 to 1 kOe at temperatures from 77.4 to 280 K. It is established that the effect disappears when the Curie temperature is attained. The hysteresis of the magnetoelectric effect related to the magnetization hysteresis is measured. © 2014 Pleiades Publishing, Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zaitsev A. I., Aleksandrovsky A. S., Kozhukhov A. S., Pokrovsky L. D., Atuchin V. V.
Заглавие : Growth, optical and microstructural properties of PbB4O7 plate crystals
Коллективы : SB RAS [28.14, 43.14]; President of the Russian Federation for the support of leading scientific schools [SS-4828.2012.2]; PSB RAS [2.5.2]; Ministry of Education and Science of the Russian Federation
Место публикации : Opt. Mater.: Elsevier Science, 2014. - Vol. 37. - P.298–301. - ISSN 0925-3467, DOI 10.1016/j.optmat.2014.06.012. - ISSN 1873-1252
Примечания : Cited References: 42. - This study is supported by SB RAS via Projects 28.14 and 43.14, and the Grant of the President of the Russian Federation for the support of leading scientific schools SS-4828.2012.2 and by PSB RAS, Grant 2.5.2. V.V.A. gratefully acknowledge the Ministry of Education and Science of the Russian Federation for financial support
Предметные рубрики: LEAD TETRABORATE
SINGLE-CRYSTAL
SUSCEPTIBILITIES
ANISOTROPY
STRONTIUM
SURFACES
RAMAN
Ключевые слова (''Своб.индексиров.''): pbb4o7--czochralski growth--facet--rheed--afm
Аннотация: Centimeter-sized optical quality plate-like PbB4O7 crystals have been grown by Czochralski method. The fundamental absorption edge has been found at 237 nm (corresponding bandgap 5.75 eV) with the distinct sideband protruding up to 300 nm. The crystals are well faceted with the (100), (010) and (101) planes, (100) surfaces being mostly developed. The etching in diluted nitric acid (5 wt.%) at the temperature of 90 °C have been used to reveal the defect structure and remove melt residuals. The (100) surface shows the presence of etching pits and twin boundaries. The Kikuchi line pattern and developed microrelief with the roughness of ~8 nm have been observed by RHEED and AFM, respectively.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Tomilin F. N., Mikhaleva N. S., Kuklin A. V.
Заглавие : On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2015. - Vol. 396. - P.102-105. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2015.08.037
Примечания : Cited References: 24. - This work was supported by the government contract of The Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant no. 161500.2014/K). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk: and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
CARBON NANOTUBES
BASIS-SET
1ST-PRINCIPLES
SURFACES
Ключевые слова (''Своб.индексиров.''): nanotubes--cobalt--nickel--spin polarization--dft
Аннотация: The interaction between armchair carbon and boron nitride nanotubes (NT) with ferromagnetic transition metal (TM) surfaces, namely, Ni(111) and Co(0001), was studied by means of density functional theory. Different configurations of composite compartments mutual arrangement were considered. Partial densities of states and spin density spatial distribution of optimized structures were investigated. Influence of ferromagnetic substrate on nanotubes' electronic properties was discussed. The values of spin polarization magnitude at the Fermi level are also presented and confirm the patterns of spin density spatial distribution. © 2015 Elsevier B.V. All rights reserved.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Pyatnov M. V., Vetrov S. Ya., Timofeev I. V.
Заглавие : Controlled photonic surface modes in 'cholesteric liquid crystal - Phase plate - Metal' structure
Коллективы : Progress In Electromagnetics Research Symposium
Место публикации : Progress in Electromagnetics Research Symposium: Proceedings. - 2015. - Vol. 2015-January. - P.224-227. - ISBN 9781934142301
Ключевые слова (''Своб.индексиров.''): cholesteric liquid crystals--crystal structure--light transmission--liquid crystals--liquids--optical kerr effect--plates (structural components)--chiral media--external fields--forward-and-backward--light transmission spectra--propagation of lights--surface modes--waveguide surfaces--plate metal
Аннотация: Light transmission spectrum has been calculated for a 'cholesteric liquid crystal-phase plate-metal' structure. It is shown that the system can have an isolated waveguide surface mode with characteristics efficiently controllable by external fields acting on the cholesteric. This mode is similar to optical Tamm state. We observed anisotropy of transmission of the structure under consideration in the propagation of light of a certain polarization in forward and backward directions. This property is inherent in optically chiral media, such as the cholesteric liquid crystal.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sandalov I. S., Zamkova N. G., Zhandun V. S., Tarasov I. A., Varnakov S. N., Yakovlev I. A., Solovyov L. A., Ovchinnikov S. G.
Заглавие : Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties
Коллективы : Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 20. - Ст.205129. - ISSN 1098-0121, DOI 10.1103/PhysRevB.92.205129. - ISSN 1550-235X(eISSN)
Примечания : Cited References:69. - The theoretical part of this work was supported by Russian Fund of Basic Research, Grant No. 14002-00186 and the President of Russia Grants No. 2886.2014.2 and No. 924.2014.2 for support of Leading Scientific School. The calculations were performed with the computer resources of NRC "Kurchatov Institute" (ui2.computing.kiae.ru). The experimental work was supported by Russian Fund of Basic Research, Grant No. 13-02-01265. I.S. thanks A. Ruban for useful discussion.
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BASIS-SET
METALS
ABSORPTION
EMISSION
SURFACES
ALLOYS
LAYERS
Аннотация: We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α-FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0, the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%–5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T=296 K on grown single-crystalline ∼50-nm-thick films of Fe3Si on n-Si(111) wafer have been performed in the interval of energies ω∼(1.3–5) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are not seen in optical experiments.
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10.

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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