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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers).Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): energy gradients--fragment molecular orbital methods--future applications--geometry optimization--numerical criteria--silicon nanowires--molecular modeling--molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gokhfeld D. M., Savitskaya N. E., Popkov S. I., Kuzmichev N. D., Vasyutin M. A., Balaev D. A.
Заглавие : Anisotropic magnetization of an NbN film
Место публикации : J. Exp. Theor. Phys. - 2022. - Vol. 134, Is. 6. - P.707-712. - ISSN 10637761 (ISSN), DOI 10.1134/S1063776122060097
Примечания : Cited References: 31. - We are grateful to I.V. Nemtsev for measurements on the scanning electron microscope, S.A. Skorobogatov for his help in magnetic measurements (scanning electron microscopy and magnetic measurements have been performed at the Krasnoyarsk Regional Collective Usage Center of the Federal Research Center “Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences”)
Аннотация: The structural and magnetic properties of a niobium nitride (NbN) film prepared by reactive sputtering onto a quartz substrate are investigated. It is shown using scanning electron microscopy that the film has a columnar structure with a diameter of crystallite columns of about 50 nm. The film magnetization loops are measured for the field orientation parallel and perpendicular to its surface. Based on the experimental data, the critical current densities of the film are estimated in both cases. For the field parallel to the film surface, the estimate is 6.5 × 104 A/cm2 at the liquid helium temperature. For the field perpendicular to the surface, the critical current density is close to the depairing current density (107 A/cm2). Analysis of the results based on different models of magnetic vortex pinning in superconductors shows that in the former case, pinning occurs at the boundaries of columns in the bulk of the sample, while in the latter case, it is determined by the influence of the surface barrier.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sutormin V. S., Krakhalev M. N., Timofeev I. V., Bikbaev R. G., Prishchepa O. O., Zyryanov V. Ya.
Заглавие : Cholesteric layers with tangential-conical surface anchoring for an electrically controlled polarization rotator
Место публикации : Opt. Mater. Express. - 2021. - Vol. 11, Is. 5. - P.1527-1536. - ISSN 21593930 (ISSN), DOI 10.1364/OME.425130
Примечания : Cited References: 25. - Russian Science Foundation (Grant No. 18-72-10036)
Аннотация: The voltage dependences of polarization characteristics of light passed through the cholesteric layers with tangential-conical boundary conditions have been investigated. It has been shown that such layers allow turning the polarization azimuth more than 70˚ because of the unique untwisting effect of the cholesteric helix, due to free azimuthal rotation of the director on the substrate with conical anchoring. Optical cells under study have some advantages (low control voltage, smooth variation of polarization azimuth, simplicity of design) and can be used as an electrically controlled polarization rotator of white light.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nasluzov V. A., Rivanenkov V. V., Gordienko A. B., Neyman K. M., Birkenheuer U., Rosch N.
Заглавие : Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2001. - Vol. 115, Is. 17. - P8157-8171. - ISSN 0021-9606, DOI 10.1063/1.1407001
Примечания : Cited References: 88
Предметные рубрики: TRANSITION-METAL ATOMS
AB-INITIO
OXIDE SURFACES
ELECTRONIC-PROPERTIES
ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
MOTT-LITTLETON
MADELUNG FIELD
IONIC-CRYSTAL
MGO
Ключевые слова (''Своб.индексиров.''): atoms--binding energy--computer simulation--electron energy levels--electronic structure--magnesia--oxygen--palladium--polarization--probability density function--quantum theory--relaxation processes--charged defects--cluster embedding--elastic polarizable environment--electron affinity--oxygen vacancies--adsorption
Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.
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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 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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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 сборника (однотомник)
Шифр издания :
Автор(ы) : Kuznetsov S. A., Lapanik V. I., Lugouskiy A. A., Timofeev S. N., Sutormin V. S., Zyryanov V. Ya.
Заглавие : Electrically-tunable reflectarrays for millimeter waves based on liquid-crystal-loaded high-impedance surfaces
Коллективы : "Terahertz and microwave radiation: generation, detection and applications", International conference, «Терагерцевое и микроволновое излучение: генерация, детектирование и приложения», конференции с международным участием, Национальный исследовательский ядерный университет МИФИ, Московский государственный университет им. М.В. Ломоносова, Национальный исследовательский центр "Курчатовский институт"
Место публикации : The 5-th International conference "Terahertz and microwave radiation: generation, detection and applications" (TERA-2023): abstract book. - Москва, 2023. - P.11
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10.

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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11.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Andryushchenko T. A., Lyashchenko S. A., Varnakov S. N., Ovchinnikov S. G., Shvetsov D. V., Yakovlev I. A.
Заглавие : Electron charge accumulation by island surfaces of Cr-Mn based MAX phase thin films on MgO
Коллективы : International Baltic Conference on Magnetism, Балтийский федеральный университет им. И. Канта
Место публикации : V International Baltic Conference on Magnetism. IBCM: Book of abstracts. - 2023. - P.129
Примечания : Cited References: 2. - РФН № 21-12-00226
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vorobyev S. A., Likhatski M. N., Romanchenko A. S., Fetisova O. Y., Kazachenko A. S., Volochaev M. N., Mikhlin Y. L.
Заглавие : Fabrication of Extremely Concentrated Silver Hydrosols without Additional Stabilizers
Место публикации : ACS Sustain. Chem. Eng. - 2020. - Vol. 8, Is. 46. - P.17225-17233. - ISSN 21680485 (ISSN), DOI 10.1021/acssuschemeng.0c06006
Примечания : Cited References: 64. - This research was supported by the Russian Science Foundation, grant 18-73-00142 (S.A.V.). We acknowledge that facilities of the Krasnoyarsk Regional Research Equipment Centre of SB RAS were employed in the work
Аннотация: Applications of silver nanoparticles (Ag NPs) in modern technologies require environmentally friendly methods of large-scale production of the nanoparticles with controlled morphology and surface state in the form of high-concentration metal sols with minimal quantities of organic stabilizers. Herein, we report a procedure based on reduction of aqueous silver nitrate with ferrous sulfate in the presence of citrate ions. We studied the effect of various factors on the chemical reaction by applying transmission electron microscopy, ultraviolet-visible absorption spectroscopy, and dynamic light scattering (DLS) and proposed protocols with reduced quantities of the reagents allowing preparation of uniform spherical Ag NPs of 5 to 15 nm in diameter. A DLS study of sols after dilution was employed to estimate the tendency of colloidal particles to interact in order to optimize post-synthetic purification and concentration procedures. Particularly, filtration instead of centrifugation and electrolytic coagulation with trisodium citrate in place of sodium nitrate were utilized to produce extremely concentrated, more than 1000 g/L Ag, and stable silver hydrosols with no additional stabilizers. The chemical, X-ray photoelectron spectroscopy, and thermogravimetric analyses demonstrated that the Ag NPs contained citrate-derived capping ligands, and low amounts of Fe are appropriated for chemical and low-temperature sintering, surface functionalization, nanofluidics, and other applications.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sadreev A. F., Sukhunin Y. V., Petoral R. M., Uvdal K.
Заглавие : Ground state and phase transitions in a system of arg-cysteamines self-assembled on a Au(111) crystal surface
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2004. - Vol. 120, Is. 2. - P954-960. - ISSN 0021-9606, DOI 10.1063/1.1631920
Примечания : Cited References: 38
Предметные рубрики: MOLECULAR-DYNAMICS SIMULATION
HYDROGEN-BOND
MONOLAYERS
MODEL
GOLD
PEPTIDES
ALKANETHIOLS
ACTIVATION
FILMS
CYS
Ключевые слова (''Своб.индексиров.''): gold--ground state--hydrogen bonds--molecules--phase transitions--self assembly--surfaces--temperature--arg-cysteamines--crystal surface--dipole moments--dipole-dipole interactions--molecular dynamics
Аннотация: The translational and orientation order of arg-cysteamine molecules chemiabsorbed on the Au(111) crystal surface is considered. Couplings between carbon, nitrogen, and hydrogen atoms of the n-alkanethiols are approximated by the Lennard-Jones potential. Moreover, hydrogen bonds between oxygen and nitrogen and dipole-dipole interactions of the dipole moments of different atomic groups are taken into account. It is found that molecules are arranged in a 2x2 lattice and have the total symmetry C(6)xZ(2). The critical temperature of the phase transition to the tilted state T-c1, which breaks the symmetry C-6, is estimated to be extremely high. The spontaneous breakdown of the remaining symmetry Z(2) leads to the twisted state of the molecules and has the critical temperature T-c2=340 K. (C) 2004 American Institute of Physics.
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14.

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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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Liu, Ji-Cai, Savchenko, Viktoriia, Kimberg V., Gel'mukhanov F., Odelius, Michael
Заглавие : High-resolution x-ray spectra of carbon monoxide reveal ultrafast dynamics induced by long UV pulse
Коллективы : RFBRRussian Foundation for Basic Research (RFBR) [19-29-12015]; National Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11974108, 11574082]; Fundamental Research Funds for the Central UniversitiesFundamental Research Funds for the Central Universities [2021MS046]; European UnionEuropean Commission [860553]; Carl Tryggers Foundation [CTS18:285]; Helmholtz Virtual Institute [VI419]; Swedish Research CouncilSwedish Research CouncilEuropean Commission [VR 2019-03470, 2018-05973]
Место публикации : New J. Phys. - 2021. - Vol. 23, Is. 6. - Ст.063030. - ISSN 1367-2630, DOI 10.1088/1367-2630/ac0198
Примечания : Cited References: 47. - The reported study was funded by RFBR, project number 19-29-12015. J-CL thanks the support by the National Science Foundation of China under Grant Nos. 11974108, 11574082, and the Fundamental Research Funds for the Central Universities (No. 2021MS046). MO acknowledges funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skodowska-Curie Grant Agreement No. 860553 and the Carl Tryggers Foundation (contract CTS18:285). FG acknowledges also the support from the Helmholtz Virtual Institute VI419 'Dynamic Pathways in Multidimensional Landscapes'. VK acknowledges the Swedish Research Council (VR 2019-03470). The calculations were partially enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973
Предметные рубрики: VIBRATIONAL STRUCTURE
SCATTERING
RAMAN
CO
COLLAPSE
PROBE
Аннотация: In theoretical simulations of a UV + x-ray pump-probe (UVX-PP) setup, we show that frequency detuning of the pump UV pulse acts as a camera shutter by regulating the duration of the UVX-PP process. This two-photon absorption with long overlapping UV and x-ray pulses, allowing for high spectral resolution, thereby provides information about ultrafast dynamics of the nuclear wave packet without the requirement of ultrashort pulses and controlled delay times. In a case study of carbon monoxide, the calculated UVX-PP spectra of the O1s−12π1 and C1s−12π1 core-excited states show different vibrational profiles. The interference of intermediate vibrational states reveals details of nuclear dynamics in the UVX-PP process related to a variable duration time controlled by the UV detuning. Both O1s−12π1 and C1s−12π1 pump-probe channels display a splitting of the spectral profile, which however is associated with different physical mechanisms. At the O1s−12π1 resonance, the observed dispersive and non-dispersive spectral bands intersect and result in destructive interference.
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16.

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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17.

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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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krakhalev M. N., Prishchepa O. O., Zyryanov V. Ya.
Заглавие : Inverse mode of ion-surfactant method of director reorientation inside nematic droplets
Место публикации : Mol. Cryst. Liquid Cryst. - 2009. - Vol. 512, Is. 1. - P.1998-2003. - ISSN 1542-1406, DOI 10.1080/15421400903050814
Примечания : Cited Reference Count: 8. - Гранты: This work was partially supported by the grants Nos. NSh-3818.2008.3; 02.740.11.0220, and No. 08-03-01007 of RFBR, and Nos. 27.1; 110; 144 of SB RAS. M. Krakhalev acknowledges the financial support from K. I. Zamaraev MBN Foundation. O. Prishchepa acknowledges the financial support from Russian Science Support Foundation.Финансирующая организация: RFBR [NSh-3818.2008.3, 02.740.11.0220, 08-03-01007]; SB RAS [27.1; 110; 144]; Zamaraev MBN Foundation; Russian Science Support Foundation
Ключевые слова (''Своб.индексиров.''): electrically commanded surfaces--ion surfactant--nematic--polymer dispersed liquid crystals--surface anchoring--electrically commanded surfaces--ion surfactant--nematic--polymer dispersed liquid crystals--surface anchoring--applied voltages--crossed polarizers--director fields--director reorientation--droplet structure--electrically commanded surfaces--high concentration--homeotropic--initial state--ionic modification--liquid-crystal droplets--nematic droplets--nematic polymer--surface-active cations--surface-anchoring--trimethyl--ammonium compounds--cationic surfactants--crystals--drop formation--dyes--ionization of liquids--ions--liquid crystal displays--liquid crystals--liquids--nematic liquid crystals
Аннотация: Inverse mode of a novel electrooptical effect caused by the ionic modification of boundary conditions has been studied for liquid crystal droplets. We have considered the droplets of nematic 5CB doped with cationic surfactant cetyl-trimethyl-ammonium-bromide and dispersed in polyvinyl alcohol. In the initial state the surface anchoring was normal on the whole interface due to the high concentration of homeotropic surfactant. Applied voltage results in the purification of a section of the interface from the surface-active cations thereby restoring here a tangential anchoring and stimulating the significant transformation of droplet structure. At that three different types of director field distribution can be realized within the same droplet. The proper textures of the droplet both in the crossed polarizers and without analyzer are considered.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gunyakov V. A., Parshin A. M., Shabanov V. F.
Заглавие : Investigation of the nematic-ferroelectric interface under a strong magnetic field
Место публикации : Solid State Commun.: PERGAMON-ELSEVIER SCIENCE LTD, 1998. - Vol. 105, Is. 12. - P761-765. - ISSN 0038-1098, DOI 10.1016/S0038-1098(97)10221-6
Примечания : Cited References: 14
Предметные рубрики: ANCHORING ENERGY
LIQUID-CRYSTAL
WALL INTERFACE
SURFACE
TRANSITION
Ключевые слова (''Своб.индексиров.''): ferroelectrics--liquid crystals--surfaces and interfaces--phase transitions--light absorption
Аннотация: The behaviour of methoxy benzylidene butyl aniline (MBBA) nematic liquid crystal on the;cleavage surface of triglycine sulphate under a strong magnetic field has been investigated. With the saturation regime obtained for the liquid crystal cell in fields up to 100 kOe, for the first time the possibility appears to determine not only the ordinary anchoring coefficient W-2, but the effective anchoring energy W* without any fitting procedure. Considerable difference in these parameters (two orders of magnitude) disagrees with "electrical" corrections of the Rapini-Papoular approximation. This discrepancy is connected with the surface polarization caused by spontaneous ordering of longitudinal components of MBBA molecular dipoles on interface. The form of the anisotropic interaction potential for such interfaces has to take into account polar effects in near-surface layers of the liquid crystal. (C) 1998 Elsevier Science Ltd.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Omelyanchik A., Kamzin A. S., Valiullin A. A., Semenov V. G., Vereshchagin S. N., Volochaev M. N., Dubrovskiy A. A., Sviridova T., Kozenkov I., Dolan E., Peddis D., Sokolov A. Е., Rodionova V.
Заглавие : Iron oxide nanoparticles synthesized by a glycine-modified coprecipitation method: Structure and magnetic properties
Место публикации : Colloids Surf. A Physicochem. Eng. Asp. - 2022. - Vol. 647. - Ст.129090. - ISSN 09277757 (ISSN), DOI 10.1016/j.colsurfa.2022.129090
Примечания : Cited References: 80. - This work was supported by the Russian Science Foundation grant No. 21-72-20158 . The study of the structure was carried out on the equipment of the Center Collective Use " Materials Science and Metallurgy " which was purchased with the financial support of the Russian Federation represented by the Ministry of Education and Science (No. 075-15-2021-696)
Аннотация: Iron oxide magnetic nanoparticles (MNPs) are of interest in biomedicine and research owing to their moderate cytotoxicity and advanced properties, such as extensive surface-to-volume ratio and possibilities for tailoring their functionality through surface chemistry. To date, various approaches have been used for the synthesis of MNPs with controllable structural properties and various coatings to enhance their stability and functionality. This study describes a modified one-step method of coprecipitation in the presence of glycine allowing the production of particles with controllable size and in situ surface decoration. The effect of different glycine concentrations on the morphostructural and magnetic properties of iron oxide MNPs is studied. The particle size is reduced from 10.2 ± 0.3 to 7.2 ± 0.5 nm by increasing the glycine concentration from 0.06 up to 0.60 mol. The magnetic properties of obtained particles were tracked by SQUID magnetometry and Mossbauer spectroscopy. All samples of glycine capped iron oxide MNPs showed superparamagnetic behaviour at room temperature with maximal value of the saturation magnetization of 69 ± 4 Am2/kg. The results show the optimal concentration range of glycine which can be used in this method: a lower concertation than 0.15 mol does not affect the properties of obtained particles while higher concentrations than 0.3 mol lead to the reduction of magnetic properties (the saturation magnetisation reduces to 59 ± 3 Am2/kg when glycine concentration was 0.6 mol). The proposed economic and environment-friendly approach can be utilized to synthesise –NH2 functionalised MNPs for biomedical or wastewater treatment.
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