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Sorokin, B. P.
Influence of non-homogeneous uniaxial pressure on the propagation of bulk acoustic waves in crystals / B. P. Sorokin, A. N. Marushyak, K. S. Aleksandrov // Proc Annu IEEE Int Freq Control Symp. - 2000. - P. 404-409 . - ISBN 0161-6404
Кл.слова (ненормированные):
Acoustic bulk wave devices -- Calculations -- Crystal defects -- Crystal symmetry -- Functions -- Pressure effects -- Tensors -- Cubic crystal -- Green-Christoffel equation -- Uniaxial mechanical pressure -- Acoustic wave propagation
Аннотация: The development of the theory of propagation small amplitude bulk acoustic waves in crystals under the uniaxial mechanical pressure has made by taking into account the condition of non-homogeneous deformation of crystal sample. It has been shown that the path of bulk acoustic waves will be function of a kind non-homogeneous deformation. As an example the calculation for some crystal directions of cubic crystal Bi12GeO20 (23 point symmetry) has made.

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Доп.точки доступа:
Marushyak, A. N.; Aleksandrov, K. S.; Александров, Кирилл Сергеевич; IEEE Annual frequency control symposium(54 ; 2000 ; Jun. ; 7-9 ; Kansas)
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Effects of static electric field and of mechanical pressure on surface acoustic waves propagation in La3Ga5SiO14 piezoelectric single crystals / K. S. Aleksandrov [et al.] // Proc IEEE Ultrason Symp. - 1995. - Vol. 1. - P. 409-412 . - ISBN 1051-0117
Кл.слова (ненормированные):
Electric field effects -- Electrostriction -- Lanthanum compounds -- Piezoelectric materials -- Piezoelectricity -- Pressure effects -- Quartz -- Single crystals -- Tensors -- Bulk acoustic wave -- Dielectric permeability -- Electromechanical bond coefficients -- Lanthanum gallium silicide -- Mechanical pressure -- Nonlinear electromechanical properties -- Nonlinear piezoelectric effect -- Piezoquartz -- Static electric field -- Tensorial components -- Ultrasonic propagation
Аннотация: The complete set of tensorial components of linear and nonlinear electromechanical properties for La3Ga5SiO14 piezoelectric crystals have been obtained. These data were used for the analysis of influence of static electrical field and of uniaxial homogeneous mechanical pressure on the propagation of surface acoustic waves.

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Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Sorokin, B. P.; Turchin, P. P.; Burkov, S. I.; Glushkov, D. A.; Karpovich, A. A.; IEEE International Ultrasonics Symposium(1995 ; Nov. ; 7-10 ; Seattle, USA)
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Microstructure and Magnetooptics of Silicon Oxide with Implanted Nickel Nanoparticles / I. S. Edel'man [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 113, Is. 6. - P. 1040-1049, DOI 10.1134/S1063776111160035. - Cited References: 44. - This work was supported by the Russian Foundation for Basic Research (project nos. 11-02-00972, 11-02-90420, 11-02-91341) and the program Research and Scientific-Pedagogical Brainpower of Innovated Russia (State contract 02.740.11.0797). . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
SIMPLE METAL-CLUSTERS
   OPTICAL-PROPERTIES
   ION-IMPLANTATION
   FARADAY-ROTATION
   KERR SPECTRA
   GLASS
   RESONANCE
   PHYSICS
   ENERGY
   FE
Кл.слова (ненормированные):
Disperse structure -- Effective medium model -- Implanted samples -- Irradiation dose -- Magnetic circular dichroisms -- Magnetic Nickel -- Magneto-optical Faraday effect -- Magneto-optical measurements -- matrix -- Metal nanoparticles -- Metallic nickel -- Nickel nanoparticles -- Nickel particles -- Optical range -- Spectral dependences -- Surface plasma resonances -- Tensor components -- Thin near-surface layers -- Amorphous silicon -- Crystal microstructure -- Dichroism -- Faraday effect -- Ion implantation -- Magnetoplasma -- Metallic compounds -- Nanomagnetics -- Nanoparticles -- Nickel -- Silicon compounds -- Silicon oxides -- Spectroscopy -- Tensors -- Transmission electron microscopy -- Nickel oxide
Аннотация: Metallic nickel nanoparticles of various sizes are formed in a thin near-surface layer in an amorphous SiO2 matrix during 40-keV Ni+ ion implantation at a dose of (0.25-1.0) x 10(17) ions/cm(2). The micro-structure of the irradiated layer and the crystal structure, morphology, and sizes of nickel particles formed at various irradiation doses are studied by transmission electron microscopy and electron diffraction. The magnetooptical Faraday effect and the magnetic circular dichroism in an ensemble of nickel nanoparticles are studied in the optical range. The permittivity (epsilon) over cap tensor components are calculated for the implanted samples using an effective medium model with allowance for the results of magnetooptical measurements. The spectral dependences of the tensor (epsilon) over cap components are found to be strongly different from those of a continuous metallic nickel film. These differences are related to a disperse structure of the magnetic nickel phase and to a surface plasma resonance in the metal nanoparticles.

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Держатели документа:
[Edel'man, I. S.
Petrov, D. A.
Ivantsov, R. D.
Zharkov, S. M.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Zharkov, S. M.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Khaibullin, R. I.
Valeev, V. F.
Nuzhdin, V. I.
Stepanov, A. L.] Russian Acad Sci, Zavoisky Phys Tech Inst, Kazan 420029, Russia
[Stepanov, A. L.] Kazan Volga Reg Fed Univ, Kazan 420018, Russia
ИФ СО РАН
Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodnyi pr. 79, Krasnoyarsk, 660041, Russian Federation
Zavoisky Physical-Technical Institute, Russian Academy of Sciences, Sibirskii trakt 10/7, Kazan, 420029, Russian Federation
Kazan (Volga Region), Federal University, ul. Kremlevskaya 18, Kazan, 420018, Russian Federation

Доп.точки доступа:
Edel'man, I. S.; Edelman, I. S.; Petrov, D. A.; Петров, Дмитрий Анатольевич; Ivantsov, R. D.; Иванцов, Руслан Дмитриевич; Zharkov, S. M.; Жарков, Сергей Михайлович; Khaibullin, R. I.; Valeev, V. F.; Nuzhdin, V. I.; Stepanov, A. L.
}
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Aver'yanov, E. M.
Local-Field Anisotropy of a Light Wave in Quasi-Two-Dimensional Soft-Matter Objects / E. M. Aver'yanov // J. Exp. Theor. Phys. - 2010. - Vol. 110, Is. 4. - P. 622-636, DOI 10.1134/S1063776110040102. - Cited References: 73. - This study was supported by the Presidium of the Russian Academy of Sciences within the Program of Basic Research (project no. 27.1) and the Siberian Branch of the Russian Academy of Sciences within the Program of Interdisciplinary Basic Research (project no. 5). . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
INTEGRATED OPTICAL TECHNIQUES
   LANGMUIR-BLODGETT-FILMS
   SMECTIC LIQUID-CRYSTALS
   UNIAXIAL POLYMER-FILMS
   MOLECULAR-ORIENTATION
   INTERNAL FIELD
   DIELECTRIC-CONSTANT
   SPECTRAL FEATURES
   REFRACTIVE-INDEX
   THIN-FILMS
Кл.слова (ненормированные):
Anisotropic films -- Bilayer lipid membrane -- Chemical structure -- Comblike polymers -- Conductive Polymer -- Discotics -- Dispersion of refractive index -- Experimental data -- Experimental values -- Hexatic-B phase -- Isotropization -- Langmuir films -- Light wave -- Lorentz -- Macromolecular polymers -- Model approach -- Molecular polarizabilities -- Optical axis -- Order parameter -- Orientational order parameters -- Orientational orderings -- Orientational orders -- Smectic layers -- Smectic-A -- Smectics -- Soft matter -- Structural unit -- Sub-micron films -- Substrate types -- Tensor components -- Visible range -- Anisotropy -- Cell membranes -- Conductive plastics -- Conjugated polymers -- Electronic structure -- Light measurement -- Liquid crystal polymers -- Molecules -- Multilayer films -- Organic polymers -- Phase transitions -- Polarization -- Polymers -- Refractive index -- Substrates -- Tensors -- Two dimensional -- Conductive films
Аннотация: Experimental values of the Lorentz tensor components L-j for uniaxial quasi-two dimensional "soft matter" objects on substrates (bilayer lipid membranes, multilayer Langmuir films, smectics A, hexatic smectics B, submicron films of discotics Col(hd), micron anisotropic films of liquid-crystal comblike polymers and macromolecular polymers, submicron films of conjugated conductive polymers), freely suspended sub-micron films of smectics A, and uniaxially stretched micron films of conjugated conductive polymers have been determined using dispersion of refractive indices in the visible range. The dependences of the components L-j on the type of orientation (axial, planar) of uniaxial molecules (structural units of the film) with respect to the optical axis of the film, the film thickness, the substrate type, the chemical structure of molecules, and their long-range orientational order are established. It is revealed that the smectic A-hexatic B phase transition and two-dimensional crystallization of the smectic layer lead to changes in the components L-j due to the change in the orientational ordering of molecules as a result of the relation between the orientational and hexatic order parameters. All the above objects are characterized by isotropization of the Lorentz tensor L and the local-field tensor f with a simultaneous decrease in the birefringence of the sample and in the anisotropy of the molecular polarizability due to the change in the electronic structure of molecules. The correction for the anisotropy of the local-field tensor f to the orientational order parameter or the anisotropy of the molecular polarizability increases. The existing model approaches to calculating the components L-j for the objects under consideration are compared with the experimental data.

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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Аверьянов, Евгений Михайлович
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Quantum stress in chaotic billiards / K. F. Berggren [et al.] // Phys. Rev. E. - 2008. - Vol. 77, Is. 6. - Ст. 66209, DOI 10.1103/PhysRevE.77.066209. - Cited References: 43 . - ISSN 1539-3755

РУБ Physics, Fluids & Plasmas + Physics, Mathematical
Рубрики:
MICROWAVE CAVITIES
   WAVE-FUNCTIONS
   STATISTICAL PROPERTIES
   SYSTEMS
   FIELDS
Кл.слова (ненормированные):
Computer networks -- Electric fields -- Electroacupuncture -- Electromagnetic field theory -- Electromagnetic fields -- Electromagnetism -- Function evaluation -- Functions -- Gaussian distribution -- Image segmentation -- Magnetism -- Mathematical models -- Microwaves -- Modal analysis -- Nematic liquid crystals -- Numerical analysis -- Random processes -- Stresses -- Tensors -- Trellis codes -- Two dimensional -- Wave functions -- Waves -- abiotic and biotic stress -- e ,2e theory -- p ,p ,t measurements -- American Physical Society (APS) -- Analytic expressions -- Current flowing -- Dinger equation -- Experimental studies -- Gaussian random fields -- net flows -- Plane waves -- Quantum billiards -- Quantum-mechanical (QM) -- Scattering wave functions -- Sinai billiard (SB) -- Statistical distributions -- Stress tensors -- Two-dimensional (2D) -- Chaotic systems
Аннотация: This paper reports on a joint theoretical and experimental study of the Pauli quantum-mechanical stress tensor T(alpha beta)(x,y) for open two-dimensional chaotic billiards. In the case of a finite current flow through the system the interior wave function is expressed as psi=u + iv. With the assumption that u and v are Gaussian random fields we derive analytic expressions for the statistical distributions for the quantum stress tensor components T(alpha beta). The Gaussian random field model is tested for a Sinai billiard with two opposite leads by analyzing the scattering wave functions obtained numerically from the corresponding Schrodinger equation. Two-dimensional quantum billiards may be emulated from planar microwave analogs. Hence we report on microwave measurements for an open two-dimensional cavity and how the quantum stress tensor analog is extracted from the recorded electric field. The agreement with the theoretical predictions for the distributions for T(alpha beta)(x,y) is quite satisfactory for small net currents. However, a distinct difference between experiments and theory is observed at higher net flow, which could be explained using a Gaussian random field, where the net current was taken into account by an additional plane wave with a preferential direction and amplitude.

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Держатели документа:
[Berggren, Karl-Fredrik
Sadreev, Almas F.] Linkoping Univ, IFM Theory & Modeling, S-58183 Linkoping, Sweden
[Maksimov, Dmitrii N.
Sadreev, Almas F.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Hoehmann, Ruven
Kuhl, Ulrich
Stoeckmann, Hans-Joergen] Univ Marburg, Fachbereich Phys, AG Quantenchaos, D-35032 Marburg, Germany
ИФ СО РАН
IFM-Theory and Modeling, Linkoping University, S-581 83 Linkoping, Sweden
L.V. Kirensky Institute of Physics, Krasnoyarsk 660036, Russian Federation
AG Quantenchaos, Fachbereich Physik der Philipps-Universitat Marburg, Renthof 5, D-35032 Marburg, Germany

Доп.точки доступа:
Berggren, K. F.; Maksimov, D. N.; Максимов, Дмитрий Николаевич; Sadreev, A. F.; Садреев, Алмаз Фаттахович; Hohmann, R.; Kuhl, U.; Stockmann, H. J.
}
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Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO / C. . Di Valentin [et al.] // J. Chem. Phys. - 2006. - Vol. 124, Is. 4. - Ст. 44708, DOI 10.1063/1.2161190. - Cited References: 37 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
ELECTRONIC G-TENSORS
   CORRELATION-ENERGY
   MGO(001) SURFACE
   OXYGEN VACANCIES
   SPIN-ORBIT
   G-VALUES
   ATOMS
   APPROXIMATION
   COMPLEXES
   MOLECULES
Кл.слова (ненормированные):
Density-functional model cluster -- Single-crystalline thin films -- Spin-orbit interaction -- Anisotropy -- Paramagnetic resonance -- Single crystals -- Tensors -- Thin films -- Magnesium compounds
Аннотация: We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.

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Держатели документа:
ICREA, Barcelona 08010, Spain
Univ Barcelona & Parc Cientif Barcelona, Dept Quim Fis, Barcelona 08028, Spain
Univ Barcelona & Parc Cientif Barcelona, Ctr Especial Recerca Quim Teor, Barcelona 08028, Spain
Max Planck Gesell, Fritz Haber Inst, Dept Phys Chem, D-14195 Berlin, Germany
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Univ Milan Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
Tech Univ Munich, Dept Chem Theoret Chem, D-85747 Garching, Germany
ИХХТ СО РАН
Dipartimento di Scienza dei Materiali, Universit? degli Studi Milano-Bicocca, 20125 Milano, Italy
Institucio Catalana de Recerca i Estudis Avanats (ICREA), 08010 Barcelona, Spain
Departament de Quimica Fisisca, Centre Especial de Recerca en Quimica Teorica, Parc Cientific de Barcelona, 08028 Barcelona, Spain
Fritz-Haber Institut, Max-Planck Gesellschaft, Department of Chemical Physics, Faradayweg 4-6, D-14195 Berlin, Germany
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Department Chemie, Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany

Доп.точки доступа:
Di Valentin, C.; Neyman, K. M.; Risse, T.; Sterrer, M.; Fischbach, E.; Freund, H. J.; Nasluzov, V. A.; Pacchioni, G.; Rosch, N.
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Rb-87 electric-field-gradient tensors in incommensurate Rb2ZnCl4 / V. Rutar [et al.] // Phys. Rev. B. - 1981. - Vol. 24, Is. 5. - P. 2397-2402, DOI 10.1103/PhysRevB.24.2397. - Cited References: 19 . - ISSN 0163-1829

РУБ Physics, Condensed Matter

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Держатели документа:
LV KIRENSKII PHYS INST,KRASNOYARSK,USSR
ИФ СО РАН
J. Stefan Institute, E. Kardelj University of Ljubljana, Ljubljana, Slovenia
L. V. Kirensky Institute of Physics, Krasnoyarsk
Доп.точки доступа:
Rutar, V.; Seliger, J.; Topic, B.; Blinc, R.; Aleksandrova, I. P.; Александрова, Инга Петровна
}
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Aver'yanov, E. M.
Long-Range Orientational Order, Local-Field Anisotropy, and Mean Molecular Polarizability in Liquid Crystals / E. M. Aver'yanov // J. Exp. Theor. Phys. - 2009. - Vol. 108, Is. 1. - P. 176-186, DOI 10.1134/S106377610901021X. - Cited References: 35 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
REFRACTIVE-INDEXES
OPTICAL ANISOTROPY
Кл.слова (ненормированные):
Anisotropy -- Crystal symmetry -- Crystals -- Electric fields -- Light sources -- Liquid crystals -- Liquids -- Molecules -- Tensors -- Biaxial liquid crystals -- Calamitic -- Discotic -- Discotic liquid crystals -- Experimental datum -- Field models -- Lorentz -- Mesoscopic -- Molecular polarizability -- Orientational orders -- Phase state -- Nematic liquid crystals
Аннотация: The problems on the relation of the mean effective molecular polarizability (gamma) over bar to the long-range orientational order of molecules (the optical anisotropy of the medium) in uniaxial and biaxial liquid crystals, the local anisotropy on mesoscopic scales, and the anisotropy of the Lorentz tensor L and the local-field tensor f are formulated and solved. It is demonstrated that the presence of the long-range orientational order of molecules in liquid crystals imposes limitations from below on the molecular polarizability (gamma) over bar, which differs for uniaxial and biaxial liquid crystals. The relation between the local anisotropy and the molecular polarizability (gamma) over bar is investigated for calamitic and discotic uniaxial liquid crystals consisting of lath- and disk-shaped molecules. These liquid crystals with identical macroscopic symmetry differ in the local anisotropy and the relationships between the components L(parallel to) L(perpendicular to,) f(parallel to) > f(perpendicular to) (discotic) for an electric field oriented parallel and perpendicular to the director. The limitations from below and above on the molecular polarizability (gamma) over bar due to the anisotropy of the tensors L and f are established for liquid crystals of both types. These limitations indicate that the molecular polarizability (gamma) over bar depends on the phase state and the temperature. The factors responsible for the nonphysical consequences of the local-field models based on the approximation (gamma) over bar = const are revealed. The theoretical inferences are confirmed by the experimental data for a number of calamitic nematic liquid crystals with different values of birefringence and the discotic liquid crystal Col(ho).

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Аверьянов, Евгений Михайлович
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High-resolution optical spectroscopy, magnetic properties, and single-crystal neutron diffraction of multiferroic HoFe3(BO3)4: Magnetic structure / M. N. Popova, E. P. Chukalina, D. A. Erofeev [et al.] // Phys. Rev. B. - 2021. - Vol. 103, Is. 9. - Ст. 094411, DOI 10.1103/PhysRevB.103.094411. - Cited References: 65. - Financial support of the Russian Science Foundation under Grant No. 19-12-00413 is acknowledged. I.V.G. acknowledges financial support of the neutron scattering studies from the Russian Foundation for Basic Research under Grant No. 20-02-00109. The analysis of the measured neutron diffraction data was performed by A.A.M. with support of the Russian Science Foundation under Grant No. 16-12-10531 . - ISSN 2469-9950
Кл.слова (ненормированные):
Antiferromagnetic structures -- Elastic neutron scattering -- High-resolution spectroscopy -- Magnetic susceptibility tensors -- Magnetoelectric properties -- Neutron diffraction measurements -- Single-crystal neutron diffraction -- Temperature dependencies
Аннотация: The magnetic structure is usually determined by the neutron diffraction measurements. However, in the case of complex multisublattice magnetics, this method fails to give an unambiguous result. Here, on the example of multiferroic HoFe3(BO3)4, we show that in the case of rare-earth (RE) compounds the right magnetic structure can be determined by additionally using optical spectroscopy and a theoretical analysis based on spectroscopic data. HoFe3(BO3)4 demonstrates a series of phase transitions and interesting magnetic and magnetoelectric properties. The available information on the magnetic structure of the compound, necessary for understanding and utilizing these properties, is contradictory. To resolve the existing ambiguities, we apply a combined approach. The high-resolution spectroscopy data deliver a set of the Ho3+ crystal-field (CF) levels in the paramagnetic and both easy-plane and easy-axis magnetic phases. These data are used to determine CF and Ho3+-Fe3+ exchange parameters and, then, to calculate the temperature dependencies of the magnetic susceptibility tensor of HoFe3(BO3)4. Based on these calculations, we suggest an easy-plane antiferromagnetic structure with a collinear arrangement of the Fe spins along the a axis and induced noncolinear moments of magnetically nonequivalent Ho ions. The suggested structure is further confirmed by single-crystal elastic neutron scattering experiments. We argue that specific features of the magnetic properties of RE iron borates isostructural to HoFe3(BO3)4 are governed by the energy patterns and the symmetry properties of the wave functions of the lower CF levels of the RE ground multiplet in the crystal field of the C2 symmetry.

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Держатели документа:
Institute of Spectroscopy, Russian Academy of Sciences, Moscow, Troitsk, 108840, Russian Federation
L. V. Kirensky Institute of Physics, Siberian Branch of Ras, Krasnoyarsk, 660036, Russian Federation
National Research Center "kurchatov Institute", B.P. Konstantinov Petersburg Nuclear Physics Institute, Gatchina, 188300, Russian Federation
Laboratoire Leon Brillouin, CEA-CNRS, CE-Saclay, Gif-sur-Yvette, 91191, France
Prokhorov General Physics Institute, Ras, Moscow, 119991, Russian Federation
Kazan Federal University, Kazan, 420008, Russian Federation

Доп.точки доступа:
Popova, M. N.; Chukalina, E. P.; Erofeev, D. A.; Gudim, I. A.; Гудим, Ирина Анатольевна; Golosovsky, I. V.; Gukasov, A.; Mukhin, A. A.; Malkin, B. Z.
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10.

    Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods [Text] / V. Pomogaev [et al.] // Theor. Chem. Acc. - 2011. - Vol. 130, is. 4-6. - P609-632, DOI 10.1007/s00214-011-0936-6. - Cited Reference Count: 112. - Гранты: We would like to acknowledge scientific discussions with the following collaborators and friends: Daniel Chipman, Victor Ya. Artyukhov for common discussions concerning theoretical questions and methodology; John S. Tse and Dennis D. Klug for initial discussions concerning the properties of cyanoanthracene; and Yuriko Aoki for discussions of benzene and estradiol. We would also like to thank the following funding agencies and institutions for supporting this work during its various stages of development: Kyushu University, Japan; Steacie Institute for Molecular Sciences, Canada; University of Notre Dame, USA; Siberian Physical-Technical Institute, Russia; Siberian Federal University, Russia; Kirensky Institute of Physics, Russia. We would like to thank FAPESP for project 16782-2/2009 which allowed Prof. Jalkanen to visit LEVB at UniVaP for the period from June 2010 to May 2011 from the Quantum Protein (QuP) Center at the Technical University in Denmark during which time this work was completed. - Финансирующая организация: Kyushu University, Japan; Steacie Institute for Molecular Sciences, Canada; University of Notre Dame, USA; Siberian Physical-Technical Institute, Russia; Siberian Federal University, Russia; Kirensky Institute of Physics, Russia . - DEC. - ISSN 1432-881X
Рубрики:
DENSITY-FUNCTIONAL THEORY
   INITIO MOLECULAR-DYNAMICS
   CIRCULAR-DICHROISM SPECTRA
   LASER-INDUCED FLUORESCENCE
   NUCLEAR SHIELDING TENSORS
   ALANINE N'-METHYLAMIDE
   ALKALINE-EARTH DIMERS
   ABSORPTION-SPECTRA
   HYDRATED ELECTRON
   AQUEOUS-SOLUTION
Кл.слова (ненормированные):
organic compounds -- molecular dynamics -- photophysical properties -- electronic spectra -- electronic spectra -- molecular dynamics -- organic compounds -- photophysical properties
Аннотация: Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol, benzene, and cyanoanthracene have been simulated, and most notably, the increase in the spectral intensity for the lowest excited state transition as the temperature is increased observed experimentally is well reproduced. In addition, this method has been extended to treat luminescent processes also, and it is seen that the experimental emission spectrum of cyanoanthracene is also well described. The method still needs further refinement, but results to date, including those presented in this work, document clearly that our model is one which is able to treat the many complex effects that the environment have on electronic absorption and emission spectra.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Notre Dame, Notre Dame Radiat Lab, Notre Dame, IN 46556 USA
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Univ Vale Paraiba, Lab Biomed Vibrat Spectrscopy, Inst Res & Dev, BR-12244000 Sao Paulo, Brazil
Tech Univ Denmark, Dept Phys, Quantum Prot QuP Ctr, DK-2800 Lyngby, Denmark

Доп.точки доступа:
Pomogaev, V.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kachin, S.; Pomogaeva, A.; Jalkanen, K. J.
}
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