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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pomogaev V., Avramov P. V., Kachin S., Pomogaeva A., Jalkanen K. J.
Заглавие : Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods
Место публикации : Theor. Chem. Acc. - NEW YORK: SPRINGER, 2011. - Vol. 130, is. 4-6. - С. 609-632. - DEC. - ISSN 1432-881X, DOI 10.1007/s00214-011-0936-6
Примечания : 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
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Malakhovskii A. V., Sukhachev A. L., Vasil'ev A. D., Leont'ev A. A., Kartashev A. V., Temerov V. L., Gudim, I. A.
Заглавие : Nature of optical properties of GdFe3(BO3)4 and GdFe2.1Ga0.9(BO3)4 crystals and other 3d5 antiferromagnets
Место публикации : Eur. Phys. J. B: Springer, 2012. - Vol. 85, Is. 2. - P.80. - ISSN 1434-6028, DOI 10.1140/epjb/e2012-20953-1
Примечания : Cited References: 70. - The work was supported by the Russian Foundation for Basic Researches Grant 12-02-00026 and by Russian President Grant NSh-1044.2012.2.
Предметные рубрики: IRON BORATE GDFE3(BO3)4
D-D TRANSITIONS
EARTH FERROBORATES RFE3(BO3)4
ABSORPTION-SPECTRA
OCTAHEDRAL COMPLEXES
ELECTRONIC-STRUCTURE
NEEL TEMPERATURE
FINE-STRUCTURE
EXCHANGE
IONS
Аннотация: Influence of the partial substitution of paramagnetic Fe3+ ions by diamagnetic Ga3+ ions in the trigonal crystal GdFe3 (BO3)4 on its optical and magnetic properties is studied and discussed in connection with problems common for all antiferromagnets containing 3d 5 ions. Polarized optical absorption spectra and linear birefringence of GdFe3 (BO3)4 and GdFe2.1Ga0.9 (BO3)4 single crystals have been measured in the temperature range 85–293 K. Specific heat temperature dependence (2–300 K) and structure of GdFe2.1Ga0.9 (BO3)4 crystal have been also studied. As a result of substitution of 30% Fe to Ga the Neel temperature diminishes from 38 till 16 K, the strong absorption band edge shifts on 860 cm-1 (0.11 eV) to higher energy and the d-d transitions intensity decreases substantially larger than the Fe concentration does. Strong absorption band edge is shown to be due to Mott-Hubbard transitions. Correlation between position of the strong absorption band edge and the Neel temperature of antiferromagnets has been revealed. Properties of the doubly forbidden d-d transitions in the studied crystals and in other antiferromagnets are explained within the framework of the model of the exchange-vibronic pair absorption, which is theoretically analyzed in detail. The model permitted us to determine the connection between parameters of d-d absorption bands (intensity, width and their temperature dependences), on the one hand, and the exchange, spin-orbit and electron-lattice interactions, on the other hand.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kliava J., Edelman I. S., Potseluyko A. M., Petrakovskaja E. A., Berger R., Bruckental I., Yeshurun Y., Malakhovskii A. V., Zarubina Y. V.
Заглавие : Magnetic and optical properties and electron paramagnetic resonance of gadolinium-containing oxide glasses
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2003. - Vol. 15, Is. 40. - P6671-6681. - ISSN 0953-8984, DOI 10.1088/0953-8984/15/40/005
Примечания : Cited References: 30
Предметные рубрики: ABSORPTION-SPECTRA
FARADAY-ROTATION
SPIN-RESONANCE
IONS
GD3+
SPECTROSCOPY
BEHAVIOR
GD-3
Ключевые слова (''Своб.индексиров.''): doping (additives)--electronic structure--glass--lanthanum compounds--light absorption--magnetic susceptibility--oxides--paramagnetic resonance--positive ions--rate constants--substitution reactions--absorption band--gadolinium containing oxide glasses--positive weiss constants--gadolinium compounds
Аннотация: Magnetic susceptibility, electron paramagnetic resonance (EPR) and optical absorption have been studied in a glass system 20La(2)O(3)-22Al(2)O(3)-23B(2)O(3)-35(SiO2 + GeO2) with a part of La2O3 substituted by Gd2O3 in different concentrations. Positive Weiss constants have been found in more heavily doped glasses and ascribed to clustering of Gd3+ ions. Computer simulations of the EPR spectra show that the short-range ordering in the environment of the Gd3+ ions is well preserved. The relative distribution widths of the ligand coordinates are less than 2%. In the more heavily doped glasses the EPR spectra are superpositions of signals arising from isolated ions and ferromagnetic clusters. The increase of Gd3+ concentration is shown to change substantially the strong optical absorption edge while only small changes of f-f absorption band characteristics are observed. This difference is associated with the different effect of the Gd ion clustering on the mechanisms of the strong absorption in the ultraviolet region and the f-f absorption.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kim J., Shvyd'ko Y., Ovchinnikov S. G.
Заглавие : Charge transfer and Mott-Hubbard excitations in FeBO3: An Fe K-edge resonant inelastic x-ray scattering study
Разночтения заглавия :авие SCOPUS: Charge transfer and Mott-Hubbard excitations in FeBO 3: An Fe K-edge resonant inelastic x-ray scattering study
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2011. - Vol. 83, Is. 23. - Ст.235109. - ISSN 1098-0121, DOI 10.1103/PhysRevB.83.235109
Примечания : Cited References: 67. - Yu.Sh. acknowledges the long-standing effort of his colleagues from the IXS Collaborative Design Team in building MERIX instrument at the XOR-IXS 30-ID beamline at the APS, in particular, J. Hill, S. Coburn (BNL), C. Burns (WMU), E. Alp, T. Toellner, and H. Sinn (APS). He is also indebted to R. Khachatryan (APS), M. Wieczorek (APS), and A. Said (APS) for the help in manufacturing the Ge(620) analyzer. P. Siddons (BNL) is acknowledged for building the microstrip detector for the MERIX spectrometer. The help of the XOR-IXS 30-ID beamline personnel at the Advanced Photon Source: T. Roberts, A. Said, and M. Upton are greatly appreciated. Use of the Advanced Photon Source was supported by the US DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. S.O. acknowledges Russian Academy of Science Physical Department program 5.7 "Strongly correlated electrons," RFFI Grant No. 09-02-00171, RFFI Grant No. 10-02-00251, and the Siberian-Ural integration Project No. 40.
Предметные рубрики: TRANSITION-METAL COMPOUNDS
ELECTRONIC-STRUCTURE
OPTICAL-PROPERTIES
ABSORPTION-SPECTRA
EMISSION SPECTRA
FERROMAGNET
DEPENDENCE
COMPLEXES
RAMAN
Аннотация: Momentum-resolved resonant inelastic x-ray scattering (RIXS) spectroscopy has been carried out successfully at the Fe K-edge for the first time. The RIXS spectra of a FeBO3 single crystal reveal a wealth of information on similar or equal to 1-10 eV electronic excitations. The IXS signal resonates when the incident photon energy approaches the pre-edge (1s-3d) and the main-edge (1s-4p) of the Fe K-edge absorption spectrum. The RIXS spectra measured at the pre-edge and the main-edge show quantitatively different dependences on the incident photon energy, momentum transfer, photon polarization, and temperature. We present a multielectron analysis of the Mott-Hubbard (MH) and charge transfer (CT) excitations, and calculate their energies. Electronic excitations observed in the pre-edge and main-edge RIXS spectra are interpreted as MH and CT excitations, respectively. We propose the electronic structure around the chemical potential in FeBO3 based on the experimental data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Tomilin F. N., Fedorov A. S., Tolstaya A. V.
Заглавие : Calculating the energy of vacancies and adatoms in a hexagonal SiC monolayer
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 7. - P.1091-1095. - ISSN 0036-0244, DOI 10.1134/S0036024412070138
Примечания : Cited References: 21
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
ELECTRONIC-PROPERTIES
ABSORPTION-SPECTRA
Ключевые слова (''Своб.индексиров.''): silicon carbide--defects--adatoms--density functional method
Аннотация: It is noted that the development of semiconductor SiC-electronics is prevented by a low quality of grown silicon carbide single crystals. It is found that structural defects of a substrate penetrating into an epitaxial layer upon subsequent homoepitaxial growth can considerably degrade a device's characteristics. We investigate the effect of the deformation of a hexagonal SiC monolayer on vacancy stability and material properties, and study the processes of silicon and carbon adatom migration over a surface of SiC.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Effects of strong electron correlations in X-ray and electron spectra of high-T-c superconductors
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2000. - Vol. 42, Is. 5. - P788-809. - ISSN 1063-7834, DOI 10.1134/1.1131293
Примечания : Cited References: 92
Предметные рубрики: HIGH-TEMPERATURE SUPERCONDUCTORS
COPPER-OXIDE SUPERCONDUCTORS
MULTIPLE-SCATTERING ANALYSIS
HIGH-ENERGY SPECTROSCOPY
ABSORPTION-SPECTRA
PHOTOELECTRON-SPECTRA
EDGE STRUCTURE
PHOTOEMISSION SPECTRA
INCOMPLETE SHELL
SINGLE-CRYSTAL
Аннотация: The current state of theoretical and experimental studies on the electronic structure of high-T-c superconductors is analyzed. The agreement between the theory and experimental spectroscopic data is shown to be rather poor in certain cases. The reason is that the X-ray and electronic spectra reveal strong electron correlations. At the same time, no realistic model has been developed up to now in which both one-electron and multielectron mechanisms of the formation of the spectra could be described in a unified way in compounds containing transition and rare-earth elements. In this paper, particular attention is paid to a sudden-perturbation model, by which it has been possible to describe or interpret some X-ray and electronic spectra, including both one-electron and multielectron effects. (C) 2000 MAIK "Nauka/Interperiodica".
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