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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lukinykh V. F., Myslivets S. A., Popov A. K., Slabko V. V.
Заглавие : 9th-order nonlinear polarization and VUV generation in HG vapor
Разночтения заглавия :авие SCOPUS: Ninth-order nonlinear polarization and vuv generation in Hg vapor
Место публикации : Appl. Phys. B. - 1984. - Vol. 34, Is. 3. - P.171-173. - ISSN 0721-7269, DOI 10.1007/BF00697511
Примечания : Cited References: 13
Ключевые слова (''Своб.индексиров.''): 42.65--42.80--light - nonlinear optical effects--vapors--mercury and amalgams
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zyryanov V. Ya., Smorgon S. L., Presnyakov V. V., Shabanov V. F.
Заглавие : A device to control polarization and intensity of laser radiation
Коллективы : Russian-Chinese symposium on laser physics and laser technology
Место публикации : Proceedings of the Third Russian-Chinese symposium on laser physics and laser technology. - 1996. - P.98-99

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kholtobina A. S., Kuklin A. V., Tomilin F. N., Sorokin P. B.
Заглавие : A key role of tensile strain and surface termination in formation and properties of La0.7Sr0.3MnO3 composites with carbon nanotubes
Место публикации : Comput. Mater. Sci.: Elsevier, 2017. - Vol. 139. - P.125-131. - ISSN 09270256 (ISSN), DOI 10.1016/j.commatsci.2017.07.021
Примечания : Cited References: 39. - This work was supported by National Research Foundation of Republic of Korea under Grant No. NRF-2017R1A2B4004440 and the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh). The authors would like to thank Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; and Information Technology Centre, Novosibirsk State University for providing the access to their supercomputers. P.B.S gratefully acknowledges the financial supports of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST «MISiS» (No. К2-2017-001) and RFBR, according to the research project No. 16-32-60138 mol_a_dk. E.A. Kovaleva would also like to acknowledge the program of the President of Russian Federation for Leading Scientific Schools Support (Grant No. 2016 NSh-7559.2016.2).
Ключевые слова (''Своб.индексиров.''): carbon nanotubes--lsmo--interface--spin polarization
Аннотация: Atomic and electronic structure of LSMO-based composites with carbon nanotubes were studied by means of density functional theory with respect to the termination of LSMO surface. The deformation of the tubes caused by the lattice mismatch with the substrate leads to a major change in their electronic structure. The surface terminated with Mn-O layer provides much stronger interaction with carbon nanotubes than Sr-O terminated one does. The interaction with transition metal atoms is essential for spin polarization of the nanotube while no spin injection was observed for Sr-O-supported tubes. © 2017 Elsevier B.V.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Epov M. I., Savin I. V., Mironov V. L.
Заглавие : A temperature-dependent dielectric model for water- and oil-containing rocks in the frequency range from 0.5 to 15 GHz
Место публикации : Russ. Geol. Geophys.: Elsevier Science BV, 2012. - Vol. 53, Is. 7. - P.698-703. - ISSN 1068-7971, DOI 10.1016/j.rgg.2012.05.008
Примечания : Cited References: 17
Предметные рубрики: MOIST SOILS
POLARIZATION PROCESSES
PERMITTIVITY METHOD
Ключевые слова (''Своб.индексиров.''): dielectric permittivity--effective conductivity--water-containing rocks--temperature-dependent dielectric model
Аннотация: Dielectric spectra of water-containing rocks forming a mineral framework of the oil-saturated bed (clay minerals amount to˂16%) were measured in the frequency range from 500 MHz to 15 GHz and in the temperature range from 20 to 80 °C. A physical model for computing spectra of the dielectric permittivity and effective conductivity of the studied rocks has been elaborated. Its input parameters are water (salt solution) content and temperature. The errors of the computed spectra relative to the measured ones are estimated.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Maksimov E. G., Zinenko V. I., Zamkova N. G.
Заглавие : Ab initio calculations of the physical properties of ionic crystals
Место публикации : Phys. Usp.: TURPION LTD, 2004. - Vol. 47, Is. 11. - P1075-1099. - ISSN 1063-7869, DOI 10.1070/PU2004v047n11ABEH001796
Примечания : Cited References: 90
Предметные рубрики: STRUCTURAL PHASE-TRANSITION
LOCAL-FIELD CORRECTIONS
INDUCED BREATHING MODEL
ZINC-BLENDE STRUCTURE
ELECTRON-GAS THEORY
LATTICE-DYNAMICS
MICROSCOPIC CALCULATIONS
MACROSCOPIC POLARIZATION
STATISTICAL-MECHANICS
1ST-PRINCIPLES THEORY
Аннотация: First-principles calculations of the physical properties of ionic crystals are reviewed. Two markedly different approaches within the framework of the density functional theory are described. In one of them, the electron spectrum and wave functions are treated within the standard band picture based on the solution of Kohn-Sham equations. In the second approach, the total electron density of a crystal is represented as a super-position of the densities of individual ions. The problem of determining the electric polarization of a crystal is discussed for each approach. It is shown that it is the use of Bloch functions rather than the physics of the phenomenon that complicates the solution of this problem within the Kohn-Sham framework. The deformable and polarizable ion model is described in detail, and its application to calculating many properties of ionic crystals, including the lattice dynamics and structural stability of crystal phases, is discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nemtsev A. V., Zhandun V. S., Zinenko V. I.
Заглавие : Ab initio study of the polarization, electronic, magnetic, and optical properties of perovskite SrMO3 (M = Fe, Mn) crystals and thin films containing magnetic ions
Место публикации : J. Exp. Theor. Phys. - 2018. - Vol. 126, Is. 4. - P.497-505. - ISSN 10637761 (ISSN), DOI 10.1134/S1063776118030056
Примечания : Cited References: 30
Ключевые слова (''Своб.индексиров.''): antiferromagnetism--density functional theory--electronic properties--iron compounds--manganese compounds--optical properties--perovskite--perovskite solar cells--polarization--strontium compounds
Аннотация: The magnetic, electronic, and polarization properties of the SrFeO3 and SrMnO3 compounds with a perovskite structure are calculated using the density functional theory in the bulk and thin-film states. A ferroelectric instability is found to be absent in the bulk state, and the polar mode is softened in the thin-film state of SrMnO3 in the presence of tensile stresses in the substrate. As a result, a polar phase with a polarization of 23 μC/cm2 appears, which agrees with experimental data. The study of the magnetic and electronic properties demonstrates the existence of G-type antiferromagnetic ordering in SrMnO3 and the appearance of a dielectric gap of about 1.5 eV in its thin film. A ferromagnetic phase with metallic conduction in both the bulk and thin-film states is detected in SrFeO3.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Rudakova N. V., Timofeev I. V., Vetrov S. Ya., Lee W.
Заглавие : All-dielectric polarization-preserving anisotropic mirror
Место публикации : OSA Contin. - 2018. - Vol. 1, Is. 2. - P.682-689. - ISSN 2578-7519, DOI 10.1364/OSAC.1.000682
Примечания : Cited References: 39. - Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund (17-42-240464). Ministry of Science and Technology, Taiwan (MOST) (106-2923-M-009-002-MY3).
Предметные рубрики: Nanophotonics, Metamaterials, and Photonic Crystals
Ключевые слова (''Своб.индексиров.''): cholesteric liquid crystals--circular polarization--electric fields--optical devices--phase plates--refractive index
Аннотация: The structure consisting of alternating uniaxial dielectric layers is known to produce reflection of the same polarization as the incident field; e.g., the right-hand elliptically polarized light preserves this right-handedness and ellipticity of polarization at reflection. The parameters permitting the properly-polarized reflectance to exceed 99% in a wide frequency range were considered both analytically and numerically. The mirror with tuned top-layer thickness is shown to have several times less polarization losses than the uniform mirror. The hybrid mirror with metallic bottom layer has a considerably reduced thickness.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Arkhipkin V. G., Gunyakov V. A., Myslivets S. A., Zyryanov V. Ya., Shabanov V. F.
Заглавие : Angular tuning of defect modes spectrum in the one-dimensional photonic crystal with liquid-crystal layer
Место публикации : Eur. Phys. J. E. - NEW YORK: SPRINGER, 2007. - Vol. 24, Is. 3. - С. 297-302. - NOV. - ISSN 1292-8941, DOI 10.1140/epje/i2007-10239-7
Примечания : Cited Reference Count: 28
Предметные рубрики: PERIODIC STRUCTURE
REFRACTIVE-INDEX
ENHANCEMENT
LIGHT
LASER
Ключевые слова (''Своб.индексиров.''): 42.25.bs wave propagation, transmission and absorption--42.70.df liquid crystals--42.70.qs photonic bandgap materials--angles of incidence--angular tuning--defect modes--electric polarization--photonic bandgap materials--radiation losses--absorption--defects--light polarization--liquid crystals--one dimensional--phase shift--wave propagation--photonic crystals
Аннотация: A one-dimensional ZrO2/SiO2 photonic crystal with a 4-n -pentyl-4'-cyanobiphenyl (5CB) nematic defect layer was used to investigate the transmission spectra of light polarized parallel and perpendicular to the liquid-crystal director at different angles of incidence. The spectra of the photonic crystal were shown to split into four polarized components T-ij at oblique incidence. When the incident angle increased, the bandgap edges and the defect modes shifted towards short wavelengths, while the amplitudes of the defect modes increased for the transverse magnetic polarization and decreased for the transverse electric polarization. The observed discrepancy between the defect mode amplitudes in the center and near the edges of the photonic bandgap was found to be related to the radiation losses inside the defect layer of a non-ideal photonic crystal. The simulated transmission spectra obtained using recurrence relations and taking into account the decay of defect modes are in good agreement with the experimental data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G.
Заглавие : Application of synchrotron radiation to the study of magnetic materials
Место публикации : Uspekhi Fiz. Nauk: MEZHDUNARODNAYA KNIGA, 1999. - Vol. 169, Is. 8. - P.869-887. - ISSN 0042-1294
Примечания : Cited References: 93
Предметные рубрики: X-RAY-SCATTERING
RESONANCE EXCHANGE SCATTERING
RARE-EARTH-METALS
CIRCULAR-DICHROISM
VALENCE STATES
CO/PD(111) MULTILAYERS
ABSORPTION-SPECTRA
PHASE-TRANSITIONS
SPIN POLARIZATION
EDGE STRUCTURE
Аннотация: The recent results of the studies of magnetic materials using synchrotron irradiation are reviewed. The influence of magnetic effects on X-ray scattering is studied for linearly and circularly polarized photons, and effects of magnetic circular dichroism on the spectra of X-ray absorption and photoelectron emission are discussed. It is shown that X-ray magnetooptics techniques provide fine details of crystal and magnetic structures and also make it possible to separate the spin and orbital contributions to the total moment; to obtain element- and position-sensitive information on the magnetic properties of the material; to visualize domains and domain walls; and to probe magnetization reversal dynamics. A comparison of magnetic neutron and X-ray methods is given.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bulgakov E. N., Maksimov D. N.
Заглавие : Bound states in the continuum and polarization singularities in periodic arrays of dielectric rods
Место публикации : Phys. Rev. A. - 2017. - Vol. 96, Is. 6. - Ст.063833. - ISSN 2469-9926, DOI 10.1103/PhysRevA.96.063833. - ISSN 2469-9934
Примечания : Cited References: 43. - This work was supported by Ministry of Education and Science of Russian Federation (State Contract No. 3.1845.2017/4.6). We appreciate discussions with Almas F. Sadreev.
Аннотация: We consider optical bound states in the continuum (BICs) in periodic arrays of dielectric rods. The full classification of BICs in the above system is provided, including the modes propagating along the axes of the rods and bidirectional BICs propagating both along the axes of the rods and the axis of periodicity. It is shown that the leaky zones supporting the BICs generally have elliptically polarized far-field radiation patterns, with the polarization ellipses collapsing on approach to the BICs in momentum space. That allowed us to apply the concept of polarization singularities and demonstrate that the BICs possess a topological charge defined as the winding number of the polarization direction [Phys. Rev. Lett. 113, 257401 (2014)]. It is found that the evolution of the BICs, including their creation and annihilation, under variation of geometric parameters is controlled by the topological charge. Three scenarios of such evolution for different leaky zones are described. Finally, it is shown that the topological properties of the BICs can be extracted from transmission spectra when the system is illuminated by a plane wave of circular polarization.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Andryushin N. D., Zinenko V. I., Pavlovskii M. S., Shinkorenko A. S.
Заглавие : Calculation and Comparison of Electronic, Vibrational, Polarization, and Magnetic Properties of Double Perovskites CaMnTi2O6 and CaFeTi2O6
Место публикации : J. Exp. Theor. Phys. - 2019. - Vol. 129, Is. 6. - P.1036-1044. - ISSN 10637761 (ISSN), DOI 10.1134/S1063776119110013
Примечания : Cited References: 18. - This work was supported by the Russian Foundation for Basic Research (project no. 18-02-00130-a)
Аннотация: Vibrational, polarization, magnetic, and electronic properties of double perovskites CaMnTi2O6 and CaFeTi2O6 with a rare type of “column” ordering of divalent metal cations have been calculated based on the density functional theory. Analysis of the crystal lattice dynamics for paraelectric phase P42/nmc of both compounds has revealed that ferroelectric instability exists only in CaMnTi2O6. It is found that the structure distortion of the paraphrase of CaMnTi2O6 in the eigenvector of the unstable polar mode leads to a structure with the P42/nmc space group. The calculated spontaneous polarization for the ferroelectric phase of CaMnTi2O6 is Ps = 25 μC/cm2. The spin-polarization calculations have shown that the ground state is ferromagnetic in the CaFeTi2O6 crystal and antiferromagnetic in the CaMnTi2O6 crystal. The exchange interaction constants have been calculated using the Heisenberg model and the mean field approximation; the phase transition temperature for each compound has been estimated.
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12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Zinenko V. I.
Заглавие : Calculation of lattice dynamics and spontaneous polarization of disordered solid silution thin films RbB'1/2B''1/2O3 (B' = Sc, Ga, In, Lu; B'' = Nb, Ta)
Коллективы : Воронежский государственный технический университет, Российская академия наук, International Seminar on ferroelastic physics (6; 2009 ; Sept. 22-25; Voronezh), Международный семинар по физике сегнетоэластиков (6(11); 2009 ; 22-25 сент.; Воронеж)
Место публикации : The 6th International Seminar on Ferroelastic Physics: abstract book. - Voronezh, 2009. - P.57
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zinenko V. I.
Заглавие : Calculations of the lattice dynamics and spontaneous polarization for thin ferroelectric films of disordered solid solutions PbB'(1/2) BaEuro(1/2)(3)O(3) (B' = Sc, Ga, In, Lu; BaEuro(3) = Nb, Ta)
Коллективы : Russian Foundation for Basic Research; President of the Russian Federation [NSh-4137.2006.2]
Место публикации : Phys. Solid State. - 2009. - Vol. 51, Is. 9. - P.1894-1900. - ISSN 1063-7834, DOI 10.1134/S1063783409090212
Примечания : Cited References: 13. - This study was supported by the Russian Foundation for Basic Research and the Council on Grants from the President of the Russian Federation for Support of the Leading Scientific Schools of the Russian Federation (grant no. NSh-4137.2006.2).
Аннотация: The lattice dynamics and spontaneous polarization in thin ferroelectric films of disordered solid solutions PbB'(1/2) BaEuro(1/2)(3) O-3 (B' = Sc, Ga, In, Lu; BaEuro(3) = Nb, Ta) are calculated in terms of the generalized Gordon-Kim model. It is found that all the compounds under investigation contain an unstable polar mode, the frequencies of this mode for all the compounds are close in magnitude, and the eigenvectors of the soft polar mode are different in character for different types of surfaces (PbO and aOE (c) B O-2, where aOE (c) B is the average ion in the virtual crystal approximation). The frequency of the soft polar mode, the dynamic Born charges, and the rf permittivity are calculated as functions of the film thickness. It is demonstrated that, as the film thickness increases, all the above quantities tend to corresponding values for the bulk compound. The spontaneous polarization of the monoclinic phase distorted along the eigenvector of the soft mode is calculated as a function of the film thickness and in individual layers of the film for different types of surfaces.
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14.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Rudakova N. V., Timofeev I. V., Bikbaev R. G., Pyatnov M. V., Vetrov S. Ya., Chen K.-P., Lee W.
Заглавие : Chiral optical Tamm state at the interface between multilayer polarization-preserving anisotropic mirror and cholesteric
Коллективы : Asian Conference on Liquid Crystals
Место публикации : The 4th Asian Conference on Liquid Crystals (ACLC 2019): abstracts. - 2019. - P.
Примечания : Библиогр.: 4
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15.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Rudakova N. V., Timofeev I. V., Bikbaev R. G., Vetrov S. Ya., Lee W.
Заглавие : Chiral optical Tamm states at the interface between a cholesteric and an all-dielectric polarization-preserving anisotropic mirror
Коллективы : International Liquid Crystal Conference
Место публикации : Abstracts of 27th International Liquid Crystal Conference (ILCC 2018). - 2018. - Ст.4-D-12
Примечания : Cited References: 3
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avdeeva A. Yu., Vetrov S. Ya., Bikbaev R. G., Pyatnov M. V., Rudakova N. V., Timofeev I. V.
Заглавие : Chiral optical Tamm states at the interface between a Dye-doped cholesteric liquid crystal and an anisotropic mirror
Коллективы : Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund [19-42-240004]; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-52-52006]
Место публикации : Materials. - 2020. - Vol. 13, Is. 15. - Ст.3255. - ISSN 1996-1944(eISSN), DOI 10.3390/ma13153255
Примечания : Cited References: 44. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project No. 19-42-240004 and by Russian Foundation for Basic Research, project No. 19-52-52006
Предметные рубрики: PHASE
POLARIZATION
MODES
Аннотация: The resonant splitting of optical Tamm state numerically is demonstrated. The Tamm state is localized at the interface between a resonant chiral medium and a polarization-preserving anisotropic mirror. The chiral medium is considered as a cholesteric liquid crystal doped with resonant dye molecules. The article shows that the splitting occurs when dye resonance frequency coincides with the frequency of the Tamm state. In this case the reflectance, transmittance, and absorptance spectra show two distinct Tamm modes. For both modes, the field localization is at the interface between the media. The external field control of configurable optical and structural parameters paves the way for use in tunable chiral microlaser.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Rudakova N. V., Timofeev I. V., Bikbaev R. G., Pyatnov M. V., Vetrov S. Ya., Lee W.
Заглавие : Chiral optical Tamm states at the interface between an all-dielectric polarization-preserving anisotropic mirror and a cholesteric liquid crystal
Место публикации : Crystals. - 2019. - Vol. 9, Is. 10. - Ст.502. - ISSN 20734352 (ISSN), DOI 10.3390/cryst9100502
Примечания : Cited References: 48. - Russian Foundation for Basic Research (RFBR), Russia, grant No. 19-52-52006; Ministry of Science and Technology, Taiwan (MOST), grant No. 106-2923-M-009-002-MY3; M.V.P. thanks RFBR and KRSTSF for the research Project No. 18-42-243025.
Аннотация: As a new localized state of light, the chiral optical Tamm state exists at the interface between a polarization-retaining anisotropic mirror and a substance with optical activity. Considering a hybrid structure comprising a metal-free polarization-preserving mirror and a cholesteric liquid crystal, we highlight the high Q factor arising from the all-dielectric framework. The intensity of localized light decreases exponentially with increasing distance from the interface. The penetration of the field into the cholesteric liquid crystal is essentially prohibited for wavelengths lying in the photonic bandgap and close to the cholesteric pitch length. The dielectric mirror has its own photonic bandgap. The energy transfer along the interface can be effectively switched off by setting the tangential wave vector to zero. The spectral behavior of the chiral optical Tamm state is observed both as reflection and transmission resonance. This Fano resonance is analogous to the Kopp-Genack effect. Our analytics are well in line with precise calculations, which may pave a new route for the future development of intelligent design for laser and sensing applications.
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18.

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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19.

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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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S., Masyugin A. N., Volochaev M. N., Ishibashi T.
Заглавие : Coexistence of the electric polarization and conductive current in the bismuth–neodymium ferrite garnet films
Место публикации : J. Mater. Sci. Mater. Electron. - 2021. - Vol. 32. - P.3766-3781. - ISSN 09574522 (ISSN), DOI 10.1007/s10854-020-05121-9
Примечания : Cited References: 42
Аннотация: The Nd1Bi2Fe5O12/Nd2Bi1Fe4Ga1O12 polycrystalline films on the glass substrate and the Nd0.5Bi2.5Fe5O12 epitaxial films on the single-crystal gadolinium gallium garnet substrate have been investigated by impedance and dielectric spectroscopy. The inductive contribution to the impedance and two relaxation channels related to ferroelectric domains and migration polarization have been established. The magnetocapacitance and magnetoimpedance have been determined. The conductive and polarization currents and the phase difference between them for the films of two types have been determined. The critical temperatures of the polarization disappearance and hysteresis I–V have been found. A model of the polarization caused by the piezoelectric effect and flexoelectric interaction has been proposed. I–V hysteresis is explained by the presence of ferroelectric domains near the interface and is associated with the hysteresis of the electric polarization.
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