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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Kesler V. G., Lin Z. S., Molokeev M. S., Yelisseyev A. P., Zhurkov S. A.
Заглавие : Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite
Место публикации : J. Solid State Chem. - 2012. - Vol. 187. - P.159-164. - ISSN 0022-4596, DOI 10.1016/j.jssc.2011.12.037
Примечания : Cited References: 50. - This study is partly supported by SB RAS Project No. 34. ZSL acknowledges the funding support of No. 91022036, 11174297, 2010CB630701, and 2011CB922204 in China. Authors also wish to thank V. D. Fokina for microcaloric measurements.
Предметные рубрики: PHASE-TRANSITIONS
CRYSTAL-GROWTH
FERROELECTRIC K3WO3F3
SOLID-STATE
OXYFLUORIDE
FLUORIDE
POLAR
CS
(NH4)(3)MOO3F3
APPROXIMATION
Anion ordering
Chemical routes
Elpasolite
First-priciples calculation
Forbidden band
Low temperatures
Non-linear optical coefficients
Nonlinear optical crystal
Optical transparency
Oxyfluorotungstate
Room temperature
Ключевые слова (''Своб.индексиров.''): oxyfluorotungstate--structure--nonlinear optical crystals--electronic and optical properties--first-principles calculations
Аннотация: Room-temperature modification of potassium oxyfluorotungstate, G(2)-K3WO3F3, has been prepared by low-temperature chemical route and single crystal growth. Wide optical transparency range of 0.3-9.4 mu m and forbidden band gap E-g=4.32 eV have been obtained for G(2)-K3WO3F3 crystal. Meanwhile, its electronic structure has been calculated with the first-principles calculations. The good agreement between the theorectical and experimental results have been achieved. Furthermore, G(2)-K3WO3F3 is predicted to possess the relatively large nonlinear optical coefficients. (C) 2012 Elsevier Inc. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Gavrichkov V. A., Korshunov M. M., Shneyder E. I.
Заглавие : LDA+GTB method for band structure Calculations in the strongly correlated materials
Место публикации : Strongly correlated system: Theoretical methods/ ed.: A. Avella, F. Mancini: Springer, 2012. - P.143-171. - (Springer series in solid-state sciences; Vol. 171). - ISSN 0171-1873, DOI 10.1007/978-3-642-21831-6_5. - ISSN 978-3-642-21830-9. - ISSN 978-3-642-21831-6
Примечания : Cited References: 70
Аннотация: We present the multielectron LDA+GTB (local density approximation plus generalized tight-binding) approach to the electronic structure calculations for the Mott insulators. This method is a straightforward generalization of the Hubbard perturbation theory which starts from the atomic limit. All local interactions within the unit cell are treated by the exact diagonalization of the multiband p−d Hamiltonian with the parameters calculated within LDA. Intercell Hoppings and interactions between the unit cells are considered as perturbation within the Hubbard X-operators representation. We also discuss the application of the LDA+GTB method to cuprates, manganites, and cobaltites.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zhandun V. S., Zinenko V. I.
Заглавие : First-principles calculations of ferroelectric properties in AA`BB`O6 double perovskites with different types of cation ordering
Место публикации : Phys. status solidi B. - 2013. - Vol. 250, Is. 9. - P.1888-1897. - ISSN 0370-1972, DOI 10.1002/pssb.201349084
Ключевые слова (''Своб.индексиров.''): density functional theory--double perovskites--ferroelectrics--polarization
Аннотация: First-principles calculations of lattice dynamics and polarization properties have been performed for double perovskite ABiBNbO6 (A - alkali metal Na, Rb, and B - trivalent metal Sc, Lu). Three possible types of A- and B-site cation ordering are studied: layer and columnar ordering of A-site cations with rocksalt ordering of B-site cations, and layer ordering of both cations. The ground state of all compounds is polar with a large value of polarization for all types of cation ordering. For some compounds we obtain spontaneous polarization of 0.7-1.0Cm-2 that is twice the BaTiO3 value. For RbBiScNbO6 the lowest-energy state has layer ordering of both A- and B-site cations, which is rare for compounds with double-perovskite structure.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Anghel L., Balasoiu M., Ishchenko L. A., Stolyar S. V., Kurkin T. S., Rogachev A. V., Kuklin A. I., Kovalev Yu.S., Raikher Yu.L., Iskhakov R. S., Duca G.
Заглавие : Characterization of bio-synthesized nanoparticles produced by Klebsiella oxytoca
Коллективы : International Workshop on SANS-YuMO User Meeting at the Start-up of Scientific Experiments on the IBR-2M Reactor: Devoted to the 75th Anniversary of Yu M Ostanevich's Birth
Место публикации : Journal of Physics: Conference Series. - 2012. - Vol. 351, Is. 1. - Ст.012005. - P. - ISSN 1742-6588, DOI 10.1088/1742-6596/351/1/012005
Ключевые слова (''Своб.индексиров.''): absorption peaks--biominerals--chemical compositions--exopolysaccharides--ferrihydrites--fitting procedure--ftir spectroscopy--klebsiella oxytoca--model calculations--morphological analysis--radius of gyration--scattering objects--small angle x-ray scattering--structural and morphological properties--structural investigation--uv-vis spectroscopy--water dispersion--water-dispersed--experiments--nanoparticles--polysaccharides--raman spectroscopy--scattering--ultraviolet visible spectroscopy--synthesis (chemical)
Аннотация: Structural and morphological properties of biogenic ferrihydrite nanoparticles produced by bacteria Klebsiella oxytoca are investigated. The stability of water dispersions of biomineral particles produced by Klebsiella oxytoca was monitored by UV-Vis spectroscopy. Their chemical composition was determined by FT-IR spectroscopy. The vibrational spectra of biogenic ferrihydrite nanoparticles revealed typical absorption peaks of exopolysaccharides. Morphological analysis based on Raman spectroscopy indicated the presence of exopolysaccharides on the surface as well as inside the pores of the ferrihydrite nanoparticles. Structural investigations of ultrasonic assisted samples of different concentration of water dispersed particles were performed using small angle X-ray scattering analysis. Model calculations and fitting procedures revealed scattering objects of an elongated shape with 6.73В±0.16 nm radius of gyration. В© Published under licence by IOP Publishing Ltd.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Vysotin M. A.
Заглавие : Development of the new empirical potential based on first-principles calculations of silicon nanostructures and its application to modeling of the amorphous silicon
Коллективы : Asian School-Conference on Physics and Technology of Nanostructured Materials, Азиатская школа-конференция по физике и технологии наноструктурированных материалов
Место публикации : Asian School-Conference on Physics and Technology of Nanostructured Materials. - 2013. - P.145-146
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Popov Z. I., Fedorov A. S., Litasov K. D., Ovchinnikov S. G.
Заглавие : The iron carbides at high pressures studied by first principles calculations: Revisited
Коллективы : Crystallogenesis and Mineralogy, International Conference (3; 2013 ; 27 Sept.-1 Oct. 1; Novosibirsk)
Место публикации : 3 Int. Conf. “Crystallogenesis and Mineralogy": Abstracts. - 2013. - P.316-317
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Bekenev V. L., Chimitova O. D., Molokeev M. S., Bazarov B. G., Bazarova J. G., Khuzhum O. Y., Lim C. S.
Заглавие : Synthesis and electronic properties of β-RbNd(MoO4)2
Место публикации : Asian J. Chem. - 2014. - Vol. 26, No. 5. - P.1284-1286. - ISSN 0970-7077, DOI 10.14233/ajchem.2014.17209
Примечания : Cited References: 26. - This study is partly supported by by the Ministry of Education and Science of the Russian Federation.
Предметные рубрики: UP-CONVERSION PHOTOLUMINESCENCE
VIBRATIONAL PROPERTIES
CRYSTAL-STRUCTURE
PARTICLES
MOLYBDATE
SPECTROSCOPY
SYSTEM
ER3+
Ключевые слова (''Своб.индексиров.''): β-rbnd(moo4)2--electronic structure--ab initio calculations--x-ray photoelectron spectroscopy
Аннотация: The electronic structure of β-RbNd(MoO4)2 has been evaluated from experimental and theoretical points of view. For the molybdate, X-ray photoelectron valence-band spectra have been measured. The total and partial densities of states of the constituent atoms of β-RbNd(MoO4)2 have been calculated using the FP-LAPW method. The FP-LAPW data reveal that main contributors in the valence-band region of β-RbNd(MoO4)2 are the Rb 4p-, Nd 4f-, Mo 4d- and O 2p-like states.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Anan'eva Y. E., Fedorov A. S., Tomilin F. N., Krasnov P. O.
Заглавие : Quantum-chemical calculations on the stability and mobility of vacancies in graphene
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 7. - P.1088-1090. - ISSN 0036-0244, DOI 10.1134/S0036024412070126
Примечания : Cited References: 18
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
POINTS
METALS
LAYERS
Ключевые слова (''Своб.индексиров.''): graphene--defects--quantum-chemical simulation--deformations
Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Li G., Lin C. C., Chen W.-T., Molokeev M. S., Atuchin V. V., Chiang C.-Y., Zhou W., Wang C.-W., Li W.-H., Sheu H.-S., Chan T.-S., Ma C., Liu R.-S.
Заглавие : Photoluminescence tuning via cation substitution in oxonitridosilicate phosphors: DFT calculations, different site occupations, and luminescence mechanisms
Место публикации : Chem. Mater.: American Chemical Society, 2014. - Vol. 26, Is. 9. - P.2991-3001. - ISSN 0897-4756, DOI 10.1021/cm500844v. - ISSN 1520-5002
Примечания : Cited References: 62. - The authors would like to thank the Ministry of Science and Technology of Taiwan (Contract No. MOST 101-2113-M-002-014-MY3), the National Synchrotron Radiation Research Center, Taiwan, the National Natural Science Foundation of China (Grant No. NSFC 21301162), and the Fundamental Research Funds for the Central Universities (Grant No. CUG 130402) for financially supporting this research. Victor V. Atuchin gratefully acknowledges the Ministry of Education and Science of the Russian Federation for the financial support.
Предметные рубрики: LIGHT-EMITTING-DIODES
HIGH-TEMPERATURE SYNTHESIS
LED CONVERSION PHOSPHORS
CRYSTAL X-RAY
WHITE-LIGHT
ORDERED DISTRIBUTION
GREEN PHOSPHOR
LAYERED OXONITRIDOSILICATE
REAL STRUCTURE
AB-INITIO
Аннотация: Tuning and optimizing luminescent properties of oxonitridosilicates phosphors are important for white light-emitting diode (WLED) applications. To improve the color rendering index, correlated color temperature and thermal stability of layer-structured MSi2O2N2:Eu (M = Sr, Ba) phosphors, cation substitutions have been used to adjust their luminescent properties. However, the underlying mechanisms are still unclear. In this research, a series of (Sr1-xBax)Si2O2N2:Eu (0 ≤ x ≤ 1) compounds were prepared by solid-state reaction, after which systematic emission variations were investigated. The crystal structures of (Sr1-xBax)Si2O2N2:Eu (0 ≤ x ≤ 1) are nominally divided into three sections, namely, Phase 1 (0 ≤ x ≤ 0.65), Phase 2 (0.65 x 0.80), and Phase 3 (0.80 ≤ x ≤ 1) based on the X-ray diffraction measurements. These experimental results are further confirmed by optimizing the crystal structure data with first-principle calculations. Continuous luminescence adjustments from green to yellow are observed in Phase 1 with gradual replacement of Sr2+ with Ba2+, and the abnormal redshift is clarified through extended X-ray absorption fine structure analysis. Sr(Eu)-O/N bond length shrinkage in local structure causes the redshift emission, and the corresponding luminescence mechanism is proposed. Controllable luminescence in Phase 2 (from blue to white) and Phase 3 (from cyan to yellowish green) are observed. Based on the high-resolution transmission electron microscopy and selected area electron diffraction analysis, the two kinds of luminescence tuning are attributed to phase segregation. This study serves as a guide in developing oxonitride luminescent materials with controllable optical properties based on variations in local coordination environments through cation substitutions.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylov A. S., Sofronova S. N., Kolesnikova E. M., Ivanov Y. N., Sukhovsky A. A., Goryainov S. V., Ivanenko A. A., Shestakov N. P., Kocharova A. G., Vtyurin A. N.
Заглавие : Experimental and theoretical methods to study structural phase transition mechanisms in K3WO3F3 oxyfluoride
Коллективы : Russian Foundation for Basic Research [4828.2012.2, 12-02-31205]; Federal Special Program "Scientific and scientific-pedagogical staff of innovative Russia" [8379]
Место публикации : J. Solid State Chem. - 2014. - Vol. 218. - P.32-37. - ISSN 0022-4596, DOI 10.1016/j.jssc.2014.05.028. - ISSN 1095-726X
Примечания : Cited References: 21. - The Authors are grateful to Prof. Zinenko V.I. for constructive discussion of the results. The work has been done with financial support of the Russian Foundation for Basic Research projects nos. 4828.2012.2, 12-02-31205; Federal Special Program "Scientific and scientific-pedagogical staff of innovative Russia" project no. 8379.
Предметные рубрики: LATTICE-DYNAMICS
RAMAN-SCATTERING
ELPASOLITE
(NH4)3WO3F3
SPECTROSCOPY
CRYSTALS
Ключевые слова (''Своб.индексиров.''): raman spectroscopy--ir spectroscopy--nmr spectroscopy--high hydrostatic pressure--oxyfluorides--lattice dynamics calculations
Аннотация: The results of structural phase transitions mechanisms study in K3WO3F3oxyfluoride are represented by different experimental and theoretical methods. The structural phase transition anomalies at T1=452 K and T2=414 K of Raman and IR spectra have been analyzed. Using vibrational spectroscopy methods, the NMR-experiment has been done to clarify the nature of found phase transitions: displacive types or order-disorder types. The model of “disordered” crystal was proposed, and the results of lattice dynamics calculation in frameworks of the generalized Gordon–Kim method of ordered (R3) and “disordered” crystals were compared. The high pressure phases were studied by the Raman technique too.
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