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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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