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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Izotov A.V., Belyaev B. A.
Заглавие : A METHOD FOR COMPUTING THE MICROWAVE ABSORPTION SPECTRUM IN A DISCRETE MODEL OF A FERROMAGNETIC
Место публикации : Russ. Phys. J. - NEW YORK: SPRINGER, 2011. - Vol. 53, Is. 9. - С. 900-905. - FEB. - ISSN 1064-8887, DOI 10.1007/s11182-011-9508-4
Примечания : Cited Reference Count: 8. - Гранты: The work was supported in part by the Federal Purpose-Oriented Program "Scientific and Scientific-Pedagogical Staff of the Innovative Russia" for the years 2009-2013, RAS Presidium Project No. 27, and by the State Contract No. 02.740.11.0568.Финансирующая организация: Federal Purpose-Oriented Program; RAS Presidium [27]; State Contract [02.740.11.0568]
Предметные рубрики:
Ключевые слова (''Своб.индексиров.''): magnetization oscillation--landau-lifshitz equation--absorption spectrum--absorption spectrum--landau-lifshitz equation--magnetization oscillation
Аннотация: An effective method based on linearization of the Landau-Lifshitz equation has been developed to determine normal magnetization oscillation modes in a discrete model of a condensed medium. The possibility to calculate microwave absorption spectra for ferromagnetic specimens of any shape is shown.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Churilov G. N., Kuzubov A.A., Serjantova M.V.
Заглавие : Ab-initio investigation of hydrogen absorption by magnesium nanoparticles
Коллективы : "Carbon Nanomaterials in Clean-Energy Hydrogen Systems", national conference
Место публикации : Carbon Nanomaterials in Clean-Energy Hydrogen Systems: Proceedings of the NATO Advanced Research Workshop on Using Carbon Nanomaterials in Clean-Energy Hydrogen Systems Sudak, Crimea, Ukraine 22–28 September 2007/ red. Baranowski, B.; Zaginaichenko, S.; Schur, D.; Skorokhod, V.; Veziroglu, A.: Springer, 2008. - С. 603-610. - (SNATO Science for Peace and Security Series Subseries: NATO Science for Peace and Security Series C: Environmental Security). - ISBN 1874-6519, DOI 10.1007/978-1-4020-8898-8_75
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ershov A. A., Oreshonkov A. S., Shestakov N. P., Aleksandrovsky A. S., Vtyurin A. N.
Заглавие : Absorption spectra of PrF3 crystal
Коллективы : Russia-China workshop on dielectric and ferroelectric materials, Российская академия наук, Воронежский государственный технический университет
Место публикации : The Second Rus.-China Workshop on Dielectic and Ferroel. Mater.: program. - 2015. - Ст.P6.3. - P.82: abstract book
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Begunovich L. V., Kovaleva E. A., Korshunov M. M., Shabanov V. F.
Заглавие : Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part
Колич.характеристики :7 с
Место публикации : J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст.115454. - ISSN 10106030 (ISSN), DOI 10.1016/j.jphotochem.2023.115454. - ISSN 18732666 (eISSN)
Примечания : Cited References: 42. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 20.10.2023)
Аннотация: We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : EDELMAN I. S., GALANOV E. K., KOKOV I. T., MALAKHOVSKII A. V., ANISTRATOV A. T.
Заглавие : ABSORPTION-SPECTRA AND FARADAY-EFFECT IN CS2NANDCL6 AND CS2NAPRCL CRYSTALS
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1985. - Vol. 27, Is. 11. - P3467-3470. - ISSN 0367-3294
Примечания : Cited References: 8
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Artyushenko P. V., Tomilin F. N., Kuzubov A. A., Ovchinnikov S. G., Tsikalova P. E., Ovchinnikova T. M., Soukhovolsky V. G.
Заглавие : Action of the atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects
Коллективы : RFBR [13-04-00375, 16-04-00132]
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 57, Is. 2. - P.287-293. - ISSN 0022-4766, DOI 10.1134/S0022476616020074. - ISSN 1573-8779(eISSN)
Примечания : Cited References:27. - This work was supported by RFBR projects Nos. 13-04-00375 and16-04-00132.
Предметные рубрики: Monochamus-galloprovincialis coleoptera
Density-functional theories
Beetle Ips-typographus
Pine sawyer beetle
Aggregation pheromone
Cerambycidae
Attraction
Components
Attack
Set
Ключевые слова (''Своб.индексиров.''): atomic and electronic structure--functional density methods--absorption--spectra--excited states--xylophages--pheromones
Аннотация: The B3LYD /6-31(p,d) density functional method is applied to pheromones of the forest xylophagous insects Ips typographus L., Monochamus urussovi Fisch., and Monochamus galloprovincialis Oliv. to calculate the absorption spectra and find excited states. The calculated results are used to assess the possible activity of the molecules when they are affected by solar radiation.
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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) : Edelman I. S., Romanova O. B., Ryabinkina L. I., Abramova G. M., Markov V. V.
Заглавие : Anisotropy of optical absorption of alpha-MnS single crystal
Разночтения заглавия :авие SCOPUS: Anisotropy of optical absorption of α-MnS single crystal; авие SCOPUS: Anisotropy of optical absorption of ?-MnS single crystal
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2001. - Vol. 43, Is. 8. - P1549-1551. - ISSN 1063-7834, DOI 10.1134/1.1395100; Phys. Solid State. - 2001. - Vol. 43, Is. 8. - P1549-1551. - Вариант Sopus
Примечания : Cited References: 11
Аннотация: The optical absorption spectra of an alpha -MnS single crystal and their temperature behavior in the range from 86 to 300 K are investigated for the (100) plane in the energy range from 8 x 10(3) to 22 x 10(3) cm(-1) for the first time. Comparison of these spectra with those for the (111) plane reveals an essential absorption anisotropy in unpolarized light. The anisotropy is manifested in a much stronger splitting of the lowest energy band for the (100) plane in comparison with that for the (111) plane. With decreasing temperature, the splitting becomes smaller. Possible mechanisms for the anisotropy revealed are proposed. (C) 2001 MAIK "Nauka/ Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Formation of a spin density wave in copper metaborate by a spin polaron
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2004. - Vol. 16, Is. 32. - P5907-5914. - ISSN 0953-8984, DOI 10.1088/0953-8984/16/32/023
Примечания : Cited References: 12
Предметные рубрики: SOLITON LATTICE
CUB2O4
Ключевые слова (''Своб.индексиров.''): absorption--correlation methods--electric fields--infrared radiation--magnetization--mathematical models--polarons--specific heat--intraband transition--optical conductivity--spin density waves--spin polaron--copper compounds
Аннотация: Formation of incommensurate three-dimensional magnetic order below T* similar to 10 K in CuB2O4 is explained on the basis of strong correlation between the holes and localized spins. The Kondo lattice model is analysed for the case where spin polarons are the elementary excitations. The origin of the low-temperature specific heat maximum at T similar to 5 K is associated with a displacement of the polaron band bottom. A set of anomalies in the temperature dependence of the conductivity, shift of the optical conductivity maximum in the range of energies 0.02-0.12 eV and decreasing of the infrared absorption intensity is predicted.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Arkhipkin V. G., Myslivets S. A.
Заглавие : One- and two-dimensional Raman-induced diffraction gratings in atomic media
Место публикации : Phys. Rev. A. - 2018. - Vol. 98, Is. 1. - Ст.013838. - ISSN 2469-9926, DOI 10.1103/PhysRevA.98.013838. - ISSN 2469-9934(eISSN)
Примечания : Cited References: 37
Предметные рубрики: ELECTROMAGNETICALLY INDUCED TRANSPARENCY
COLD ATOMS
ABSORPTION
Аннотация: We propose and analyze an efficient scheme for the one- and two-dimensional atomic gratings based on periodic spatial modulation of the Raman gain and dispersion, which we name the Raman-induced diffraction gratings (RIDGs). There are fundamentally different from those based on electromagnetically induced transparency. As the probe field propagates along the direction normal to the standing pump wave, it can be effectively diffracted into high-order directions. The grating is a hybrid grating, i.e. it represents a mixture of amplitude and phase gratings. We identify the conditions when all high-order diffractions are amplified. In addition, we also show that diffraction of a probe field could be dynamically controlled using an additional laser field. With its help, it is possible to suppress or amplify diffraction beams. The RIDGs can be considered as all-optical multibeam splitters with amplification.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pankin P. S., Shabanov A. V., Maksimov D. N., Nabol S. V., Buzin D. S., Krasnov A. I., Romanenko G. A., Sutormin V. S., Gunyakov V. A., Zelenov, Fyodor V., Masyugin, Albert N., Vyatkin, Vladimir P., Nemtsev I. V., Volochaev M. N., Vetrov S. Ya., Timofeev I. V.
Заглавие : Asymmetric resonant light absorption in a chloroplast microstructure
Место публикации : J. Opt. Soc. Am. B. - 2023. - Vol. 40, Is. 1. - P.87-93. - ISSN 07403224 (ISSN), DOI 10.1364/JOSAB.477110. - ISSN 15208540 (eISSN)
Примечания : Cited References: 45
Аннотация: It is shown that in the chloroplast periodic structure with a defect, the resonant absorption of light can be implemented. It is found that the resonant light absorption depends significantly on the position of a defect. In terms of the absorption of light energy, an asymmetric resonator is more efficient than a symmetric one.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Ohtomo M., Entani S., Matsumoto Y., Eleseeva N. S., Pomogaev V. A., Naramoto H.
Заглавие : Atomic structure and physical properties of fused porphyrin nanoclusters
Коллективы : JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
Место публикации : J. Porphyr. Phthalocyanines: World Scientific Publishing, 2014. - Vol. 18, Is. 7. - P.552-568. - ISSN 1088-4246, DOI 10.1142/S1088424614500291. - ISSN 1099-1409
Примечания : Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions.
Предметные рубрики: AUGMENTED-WAVE METHOD
HOLONOMIC QUANTUM COMPUTATION
INITIO MOLECULAR-DYNAMICS
VAPOR ABSORPTION SPECTRA
BORON-NITRIDE NANOTUBES
ELECTRONIC-STRUCTURE
REDOX REACTIONS
EXCITED-STATES
SPIN-STATES
GRAPHENE
Ключевые слова (''Своб.индексиров.''): nanoclusters--fused porphyrins--electronic structure--mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M., Rumyantsev V. G.
Заглавие : Manifestations of the higher moments of the orientation distribution function of molecules in the spectral properties of an impurity nematic
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2004. - Vol. 98, Is. 6. - P1146-1151. - ISSN 1063-7761, DOI 10.1134/1.1777627
Примечания : Cited References: 15
Предметные рубрики: LIQUID-CRYSTAL
SCATTERING
PHASES
MATRIX
ORDER
DYES
Ключевые слова (''Своб.индексиров.''): absorption--band structure--impurities--molecular dynamics--polarization--spectrum analysis--distribution function--local field parameters--splitting--temperature dependence--nematic liquid crystals
Аннотация: The polarized electronic absorption spectra, orientation ordering, and the special local field features were studied for push-pull linear dye molecules with strong donor-acceptor electronic conjugation of terminal fragments in the matrix of a nematic liquid crystal. The temperature-induced inversion of the sign of the splitting of polarized impurity absorption bands was observed. This effect was shown to be caused by the statistical character of orientation ordering of impurity molecules and manifestation of the higher moments of the orientation distribution function. The dependence of local field parameters (Lorentz tensor components) of impurity molecules on their orientation ordering was established. This dependence was used to reproduce the temperature dependence of the orientation order parameter of the matrix. (C) 2004 MAIK "Nauka / Interperiodica".
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Spectral properties of calamitic and discotic nematics, associated with the difference in their local symmetry
Место публикации : Journal of Optical Technology (A Translation of Opticheskii Zhurnal). - 1998. - Vol. 65, Is. 7. - P.515-523. - ISSN 1070-9762
Ключевые слова (''Своб.индексиров.''): crystal symmetry--light absorption--light polarization--resonance--calamitic nematics--discotic nematics--nematic liquid crystals
Аннотация: This paper discusses how the features of the local symmetry of calamitic and discotic nematic liquid crystals, the orientational ordering of the molecules, the polarization of intramolecular transitions, and the resonance intermolecular interactions (local-field effects) affect the polarized absorption spectra of these objects. It is shown that the difference of the local symmetry of calamitic and discotic nematics manifests itself in observable qualitative differences in their spectral properties. The published (controversial) experimental data are explained. В© 1998 The Optical Society of America.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M., Gunyakov V. A.
Заглавие : Spectral position control of dye absorption band maximum in an orienting matrix
Место публикации : Molecular Engineering. - 1992. - Vol. 1, N. 4. - P.311-316
Аннотация: The continuous control of the maximum position να of the dye absorption band (the zero of the derivative dD α(ν)/dν of the cell's optical density D α(ν)) in a nematic matrix is demonstrated experimentally, as a result of changing the angle α between the optical axis of a planar-oriented sample and the plane of polarization of absorbed light incident normal to the optical axis. The theory proposed describes quantitatively the experimental dependence ν(α). The rotation of the polarizer with given frequency ω results in the spectral position modulation of the solute band maximum ν(ω) within ν(α=0°)−ν(90°)=700 cm−1.
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16.

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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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Effects of the intense electron correlations on the shape of x-ray CuK absorption spectra of La2-xSrxCuO4
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz.: MEZHDUNARODNAYA KNIGA, 1995. - Vol. 108, Is. 4. - P.1479-1488. - ISSN 0044-4510
Примечания : Cited References: 28
Предметные рубрики: HIGH-TC SUPERCONDUCTIVITY
EDGE STRUCTURE
LA2CUO4
SATELLITES
ALPHA
EXCITATIONS
COPPER
OXIDES
STATE
SHAKE
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Influence of strong electron correlations on the form of the x-ray Cu K absorption spectra of La2-xSrxCuO4
Место публикации : J. Exp. Theor. Phys. - 2011. - Vol. 81, Is. 4. - P.811-816. - ISSN 1063-7761
Примечания : Cited References: 24. - We thank the Scientific Council for the Problem of HighTemperature Superconductivity for support under Project
Аннотация: The influence of strong electron correlations on the x-ray Cu K absorption spectra has been investigated using the extended p-d model and the sudden approximation. The structure of the vacant above-threshold single-electron Cu p states has been modeled by the SCF X, scattered wave method. It has been shown that the Cu K spectrum is determined by a convolution of the spectra of single-electron absorption by vacant orbitals below and above the ionization threshold and of many-electron transitions within the system of valence electrons. This makes it possible to attribute the main peak of the Cu K spectrum of La2Cu04 to the Cu dlOL configuration and the single high-energy satellite to the Cu d9 configuration. The LaSrCu04 spectrum has been calculated with allowance for both singlet and triplet two-hole states of the CuO, cell. Comparison with experimental data reveals that the main two-hole state is a triplet, which also forms the absorption spectrum consisting of the main maximum corresponding to the Cu ~'OLL configuration and two satellites corresponding to the Cu d9L and Cu d8 configurations. All the theoretical spectra obtained agree well with the experimental data. O 1995 American Institute of Physics.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Non-diagram transitions in polarized X-ray absorption CuL(3) spectra of HTSC-ceramics
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1996. - Vol. 38, Is. 11. - P3226-3240. - ISSN 0367-3294
Примечания : Cited References: 28
Предметные рубрики: HIGH-TC SUPERCONDUCTIVITY
LA2CUO4
ALPHA
SATELLITES
STATES
OXIDES
XANES
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : The strong electron correlation effects in XAFS spectra of HTSC cuprates
Место публикации : J. Phys. IV. - 1997. - Vol. 7: 9th International Conference on X-Ray Absorption Fine Structure (AUG 26-30, 1996, GRENOBLE, FRANCE), Is. C2. - P.183-185. - ISSN 1155-4339
Примечания : Cited References: 11
Предметные рубрики: X-RAY-ABSORPTION
MULTIPLE-SCATTERING ANALYSIS
EDGE STRUCTURE
LA2CUO4
XANES
Аннотация: Theoretical XAFS spectra of highly correlated copper oxides have been presented as a product of a single-electron part obtained by the SCF X alpha- SW method, and a multi-electron part obtained by the multi-band multi-electron p-d model. The main line of CuK-spectrum of La2CuO4 was aligned to the Cud(10) (L) under bar configuration and the single satellite line was aligned to the Cud(9). Comparison of the theoretical data with the experimental ones shows that the ground state of the two-holes in the CuO4 doped cell is triplet. The last conclusion has been confirmed by analysis of CuL2,3-spectra of two-hole impurity states of doped CuO4 cell. Another interesting future of CuL2,3-spectra a peak 2.8 eV higher the threshold was aligned to the transitions into quasi-stationary states due to existence of a high barrier in the Cud-state potential.
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