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Electrically controlled local Frédericksz transition in a layer of a nematic liquid crystal / V. S. Sutormin [et al.] // JETP Letters. - 2012. - Vol. 96, Is. 8. - P. 511-516, DOI 10.1134/S0021364012200131. - 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"). . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
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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Публикация на русском языке Электроуправляемый локальный переход Фредерикса в слое нематического жидкого кристалла [Текст] / В. С. Сутормин [и др.] // Письма в Журн. эксперим. и теор. физ. - 2012. - Т. 96 Вып. 7-8. - С. 562-567

Держатели документа:
[Sutormin, V. S.
Krakhalev, M. N.
Prishchepa, O. O.
Zyryanov, V. Ya.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk Sci Ctr, Krasnoyarsk 660036, Russia
[Zyryanov, V. Ya.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia

Доп.точки доступа:
Sutormin, V. S.; Сутормин, Виталий Сергеевич; Крахалев, Михаил Николаевич; Krakhalev, M. N.; Prishchepa, O. O.; Прищепа, Оксана Олеговна; Zyryanov, V. Ya.; Зырянов, Виктор Яковлевич
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    Electro-optical response of an ionic-surfactantdoped nematic cell with homeoplanar-twisted configuration transition / V. S. Sutormin [et al.] // Opt. Mater. Express. - 2014. - Vol. 4, Is. 4. - P. 810-815, DOI 10.1364/OME.4.000810. - 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. . - ISSN 2159-3930
   Перевод заглавия: Электрооптический отклик ячейки, заполненной нематиком, допированным ионным сурфактантом, при переходе от гомеопланарной к твист конфигурации.

РУБ Materials Science, Multidisciplinary + Optics
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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Держатели документа:
Russian Acad Sci, Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Natl Chiao Tung Univ, Coll Photon, Tainan 71150, Taiwan

Доп.точки доступа:
Sutormin, V. S.; Сутормин, Виталий Сергеевич; Krakhalev, M. N.; Крахалев, Михаил Николаевич; Prishchepa, O. O.; Прищепа, Оксана Олеговна; Lee, W.; Zyryanov, V. Ya.; Зырянов, Виктор Яковлевич; 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]
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    Growth, optical and microstructural properties of PbB4O7 plate crystals / A. I. Zaitsev [et al.] // Opt. Mater. - 2014. - Vol. 37. - P. 298–301, DOI 10.1016/j.optmat.2014.06.012. - 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 . - ISSN 0925-3467. - ISSN 1873-1252
   Перевод заглавия: Рост, оптические и микроструктурные свойства пластинчатых кристаллов PbB4O7

РУБ Materials Science, Multidisciplinary + Optics
Рубрики:
LEAD TETRABORATE
   SINGLE-CRYSTAL
   SUSCEPTIBILITIES
   ANISOTROPY
   STRONTIUM
   SURFACES
   RAMAN
Кл.слова (ненормированные):
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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Держатели документа:
SB RAS, Akademgorodok, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 690036, Russia
Akademgorodok, SB RAS, Kirensky Inst Phys, Lab Coherent Opt, Krasnoyarsk 690036, Russia
Russian Acad Sci, Inst Semicond Phys, Lab Nanodiagnost & Nanolithog, SB RAS, Novosibirsk 630090, Russia
Russian Acad Sci, Inst Semicond Phys, Lab Opt Mat & Struct, SB RAS, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia

Доп.точки доступа:
Zaitsev, A. I.; Зайцев, Александр Иванович; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Kozhukhov, A. S.; Pokrovsky, L. D.; Atuchin, V. V.; 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
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On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2015. - Vol. 396. - P. 102-105, DOI 10.1016/j.jmmm.2015.08.037. - 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. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   CARBON NANOTUBES
   BASIS-SET
   1ST-PRINCIPLES
   SURFACES
Кл.слова (ненормированные):
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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Держатели документа:
Department of Chemistry, Siberian Federal University, 79 Svobodny Prospect, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Kuklin, A. V.; Куклин, Артем Валентинович
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    Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties / I. Sandalov [et al.] // Phys. Rev. B. - 2015. - Vol. 92, Is. 20. - Ст. 205129, DOI 10.1103/PhysRevB.92.205129. - 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. . - ISSN 1098-0121. - ISSN 1550-235X
   Перевод заглавия: Влияние электронных корреляций на зонную структуру и оптические свойства Fe3Si и alpha-FeSi2

РУБ Physics, Condensed Matter
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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Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Engn Phys & Radioelect, Krasnoyarsk 660041, Russia.
Siberian Aerosp Univ, Inst Space Investigat & High Technol, Krasnoyarsk 660037, Russia.
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Sandalov, I. S.; Сандалов, Игорь Семёнович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Tarasov, I. A.; Тарасов, Иван Анатольевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Solovyov, L. A.; Соловьев, Леонид Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
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Sukhinin, Y. V.
Phase transitions in self-assembled monolayers of alkanethiols containing the polar group / Y. V. Sukhinin // J. Exp. Theor. Phys. - 1998. - Vol. 87, Is. 1. - P. 115-122, DOI 10.1134/1.558645. - Cited References: 38 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
ORGANIZED MOLECULAR ASSEMBLIES
   ALKYL THIOL MONOLAYERS
   STRUCTURAL CHARACTERIZATION
   DYNAMICS SIMULATION
   LANGMUIR MONOLAYER
   SURFACES
   GOLD
   FILMS
   AU(111)
   MODEL
Аннотация: Equilibrium states of the system of self-assembled monolayers (SAMs) of n-alkanethiol molecules HS(CH2)(n-1)(X) with polar group X chemiabsorbed on the Au(111) crystal surface are considered. The couplings between the atoms (C, H) of the n-alkanethiols are approximated by the Lennard-Jones potential. The couplings between the n-alkanethiols and the crystal surface are approximated by the 12-3 potential. The interactions of polar groups and the self-images with the metal substrate are taken into consideration. The phase-transition temperatures, the structural order and equilibrium tilt, and the twist and azimuthal angles of the macromolecules, which depend on the dipole moments, are found. (C) 1998 American Institute of Physics.

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Держатели документа:
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
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    Theoretical study of elastic properties of SiC nanowires of different shapes / P. B. Sorokin [et al.] // J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P. 4992-4997, DOI 10.1166/jnn.2010.2424. - Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUP. - Финансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University . - ISSN 1533-4880. - ISSN 1533-4899
Рубрики:
INITIO MOLECULAR-DYNAMICS
   SILICON-CARBIDE
   THERMAL-STABILITY
   CARBON NANOTUBES
   NANORODS
   GROWTH
   SURFACES
   NANOCRYSTALS
   POTENTIALS
   CONSTANTS
Кл.слова (ненормированные):
Silicon Carbide -- Nanowires -- Elastic Properties -- DFT -- Molecular Mechanics -- DFT -- Elastic properties -- Molecular mechanics -- Nanowires -- Silicon carbide -- Atomic structure -- Cubic phasis -- DFT -- Effective size -- Elastic properties -- SiC nanowire -- Silicon carbide nanowires -- Theoretical study -- Wire geometries -- Young's Modulus -- Crystal atomic structure -- Density functional theory -- Elastic moduli -- Elasticity -- Molecular mechanics -- Nanowires -- Wire -- Silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Sorokin, P.B.; Kvashnin, D.G.; Kvashnin, A.G.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L.A.
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    Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method / D. G. Fedorov [et al.] // Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P. 169-175, DOI 10.1016/j.cplett.2009.06.072. - 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 . - JUL 28. - ISSN 0009-2614
Рубрики:
DENSITY-FUNCTIONAL THEORY
   GEOMETRY OPTIMIZATIONS
   SEMICONDUCTOR NANOWIRES
   SILICON NANOWIRES
   METHOD FMO
   ENERGY
   SURFACES
   RECONSTRUCTION
   CHEMISTRY
   PROTEINS
Кл.слова (ненормированные):
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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Держатели документа:
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

Доп.точки доступа:
Fedorov, D.G.; Kitaura, K.; Avramov, P. V.; Аврамов, Павел Вениаминович; Jensen, J.H.
}
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