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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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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lin C.-R., Tseng Y.-T., Ovchinnikov S. G., Ivantsov R. D., Edelman I. S., Fedorov A. S., Kuzubov A. A., Fedorov D. A., Starchikov S. S., Lyubutin I. S.
Заглавие : Fe3S4 and Fe3O4 magnetic nanocrystals: magnetooptical and Mössbauer spectroscopy study
Место публикации : Mater. Research Express. - 2014. - Vol. 1, Is. 2. - P.025033. - DOI 10.1088/2053-1591/1/2/025033
Примечания : We thank the National Science Council of Taiwan (NSC 100-2923-M-153-001-MY3 and NSC 102-2112-M-153-002-MY3) for financial support. Support by the Russian Foundation for Basic Research (Grants #14-12-00848 and 14-02-0121) is acknowledged. This work was also supported by the Russian Federation President Grant NSh-2886.2014.2.
Ключевые слова (''Своб.индексиров.''): iron sulfide fe3s4--iron oxide fe3o4--magnetic nanoparticles--mössbauer spectroscopy--magnetic circular dichroism--ab-initio band structure--calculations
Аннотация: Iron oxide magnetite (Fe3O4) should be a reasonable analog for conception and understanding of the magnetic properties of iron sulfide greigite (Fe3S4)—one of the most required magnetic materials having numerous applications but being far from the complete understanding now. We present here a comparative study of the Mössbauer effect (ME) and the magnetic circular dichroism (MCD) spectroscopy of Fe3O4 and Fe3S4 nanoparticles. The ME spectrum parameters of Fe3S4 are shown to distinguish strongly from that of Fe3O4, and the MCD spectrum shapes are shown to be absolutely different for two compounds. To clarify the origin of the Fe3S4 MCD spectrum we have performed ab initio band structure calculations and identified the MCD spectrum features with the transitions between calculated energy states.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Kuzubov A. A., Eliseeva N. S., Popov Z. I., Visotin M. A., Galkin N. G.
Заглавие : Theoretical study of the lithium diffusion in the crystalline and amorphous silicon as well as on its surface
Коллективы : Asian School-Conference on Physics and Technology of Nanostructured Materials, Азиатская школа-конференция по физике и технологии наноструктурированных материалов
Место публикации : Solid State Phenom.: Selected, peer reviewed papers/ ed. N. Galkin: Trans Tech Publications, 2014. - Vol. 213: Physics and Technology of Nanostructured Materials II. - P.29-34. - ISSN 1662-9779, DOI 10.4028/www.scientific.net/SSP.213.29. - ISSN 978-3-03785-970-4
Примечания : Cited References: 21
Ключевые слова (''Своб.индексиров.''): ab initio calculations--diffusion--lithium-ion accumulators--silicon
Аннотация: Using the PAW DFT-GGA method and numerical solving of master equation the diffusion rates of lithium atoms inside both crystal and amorphous silicon of LixSi (x= 0.0.5) composition have been calculated for different temperatures. It is shown the diffusion rate for amorphous silicon is ~10 times greater than that for the crystal silicon. For both structures the rate is increased by 1.5-2 orders of magnitude while the lithium concentration is increased up to 0.5 value. This should result in that the LixSi/Si interface will be sharp. This fact has been further confirmed using molecular dynamic calculations based on Angular Dependent Potential (ADP) model. Also binding energies of Li atoms lying on different sites of Si (001) surface as well as the potential barriers for the atom jumps both along the surface and in the subsurface layers have been calculated. The data show the Li atoms move along the surface very easily but their jumps into subsurface layers are very difficult due to the high potential barrier values. В© (2014) Trans Tech Publications, Switzerland.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Tomilin F. N., Sakai S., Entani S., Matsumoto Y., Naramoto H.
Заглавие : Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites
Коллективы : Russian Scientific Fund [14-13-00139]
Место публикации : J. Appl. Phys.: American Institute of Physics, 2014. - Vol. 116, Is. 8. - Ст.084309. - ISSN 0021-8979, DOI 10.1063/1.4894157. - ISSN 1089-7550
Примечания : Cited References: 21. - This work was supported by the Russian Scientific Fund, Project No. 14-13-00139. The authors would like to thank Institute of Computational Modelling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; the HPC Research Department and Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and Laboratory of Parallel Information Technologies 21 of Research Computing Center of Moscow State University (the SKIF MSU "Chebyshev" system) for providing the access to their supercomputers.
Предметные рубрики: TOTAL-ENERGY CALCULATIONS
HEXAGONAL BORON-NITRIDE
WAVE BASIS-SET
AB-INITIO
PSEUDOPOTENTIALS
DISPERSION
NANOTUBE
NI(111)
Аннотация: The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating. (c) 2014 AIP Publishing LLC.
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14.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sorokin B. P., Marushyak A. N., Aleksandrov K. S.
Заглавие : Influence of non-homogeneous uniaxial pressure on the propagation of bulk acoustic waves in crystals
Коллективы : IEEE Annual frequency control symposium
Место публикации : Proc Annu IEEE Int Freq Control Symp. - 2000. - P.404-409. - ISBN 0161-6404
Ключевые слова (''Своб.индексиров.''): 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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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Popov Z. I., Gavryushkin P. N., Ovchinnikov S. G., Fedorov A. S.
Заглавие : First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures
Коллективы : Russian Science Foundation [14-17-00601], Russian Federation under Ministry of Education and Science [MD-500.2013.5, 14.B25.31.0032], Leading Science School program [NSh-2886.2014.2]
Место публикации : Russ. Geol. Geophys.: Elsevier Science, 2015. - Vol. 56, Is. 1-2. - P.164-171. - ISSN 1068, DOI 10.1016/j.rgg.2015.01.010. - ISSN 1878030X(eISSN)
Примечания : Cited References:50. - The study was supported by the Russian Science Foundation (grant no. 14-17-00601) and a grant for young scientists from the President of the Russian Federation (MD-500.2013.5) under a project of the Ministry of Education and Science (no. 14.B25.31.0032). The work of S.G. Ovchinnikov and Z.I. Popov was also supported by the Leading Science School program (no. NSh-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
Fe-C SYSTEM
AB-INITIO
OF-STATE
CARBON
MANTLE
Ключевые слова (''Своб.индексиров.''): iron carbide--earth's core--first-principles calculations--density--bulk--modulus--magnetic moment
Аннотация: Recent experimental studies have demonstrated that Fe3C is more stable than Fe7C3 under PT-conditions of the Earth's core. Theoretical calculations at 0 K, in turn, show the possible stability of Fe2C at the core pressures. Therefore, a theoretical modeling of iron carbides at 100 GPa, Fe2C loses its magnetic moment. Assuming carbon to be the only light element in the system, the first-principles calculations yield 2.7-2.9 and 2.0-2.2 wt.% C at the boundary of the inner core at 5000 and 7000 K, respectively.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ritter C., Pankrats A. I., Demidov A. A., Velikanov D. A., Temerov V. L., Gudim, I. A.
Заглавие : Inclined magnetic structure of iron borate PrxY1-xFe3(BO3)4: A neutron diffraction study and crystal-field calculations
Коллективы : Russian Foundation for Basic Research [13-02-12442 ofi_m2]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 91, Is. 13. - Ст.134416. - ISSN 1098, DOI 10.1103/PhysRevB.91.134416. - ISSN 1550235X(eISSN)
Примечания : Cited References:33. - This paper was supported by the Russian Foundation for Basic Research (Project No. 13-02-12442 ofi_m2).
Предметные рубрики: GdFe3(BO3)4
Аннотация: The magnetic structure of the mixed rare-earth system PrxY1−xFe3(BO3)4 has been studied by elastic neutron powder diffraction and magnetic measurements. A spin reorientation from easy axis to easy plane occurs in the concentration range x=0.67–0.45 through the formation of inclined magnetic structures. The inclination of the Fe moments from the basal plane depends on the Pr content and ranges from 67(2)° for x=0.67 to 16(4)∘ for x=0.45 at T=3K. A nonmonotonic change of the inclination angle with temperature is found for all compounds but there is no sign of a spontaneous spin reorientation in the temperature range of magnetic order.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavryushkin P. N., Popov Z. I., Litasov K. D., Gavryushkin A.
Заглавие : Unbiased crystal structure prediction of NiSi under high pressure
Место публикации : J. Appl. Crystallogr.: Wiley-Blackwell, 2015. - Vol. 48, No. 3. - P.906-908. - ISSN 0021, DOI 10.1107/S1600576715005488. - ISSN 16005767(eISSN)
Примечания : Cited References:29. - We thank the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources. The research was financially supported by the Russian Science Foundation (grant No. 14-17-00601) and performed under the program of the Ministry of Education and Science of Russia (project No. 14.B25.31.0032). The work of ZIP is supported by the Leading Science School program (No. NS-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
PHASE-TRANSITIONS
STABILITY
EQUATIONS
STATE
Ключевые слова (''Своб.индексиров.''): earth's core--pressure--ab initio calculations--fesi--nisi--cosi--mnsi--isomorphism
Аннотация: On the basis of an unbiased structure prediction, it is shown that the stable form of NiSi under pressures of 100 and 200 GPa is the Pmmn structure. Furthermore, a new stable phase has been discovered: the deformed tetragonal CsCl-type structure with a = 2.174 Å and c = 2.69 Å at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn structure below 213 GPa, the tetragonal CsCl type in the range 213–522 GPa, and cubic CsCl higher than 522 GPa. As the CsCl-type structure is considered as the model structure of the FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe–Ni isomorphic miscibility in FeSi.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Tomilin F. N., Mikhaleva N. S., Kuklin A. V.
Заглавие : On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2015. - Vol. 396. - P.102-105. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2015.08.037
Примечания : Cited References: 24. - This work was supported by the government contract of The Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant no. 161500.2014/K). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk: and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
CARBON NANOTUBES
BASIS-SET
1ST-PRINCIPLES
SURFACES
Ключевые слова (''Своб.индексиров.''): nanotubes--cobalt--nickel--spin polarization--dft
Аннотация: The interaction between armchair carbon and boron nitride nanotubes (NT) with ferromagnetic transition metal (TM) surfaces, namely, Ni(111) and Co(0001), was studied by means of density functional theory. Different configurations of composite compartments mutual arrangement were considered. Partial densities of states and spin density spatial distribution of optimized structures were investigated. Influence of ferromagnetic substrate on nanotubes' electronic properties was discussed. The values of spin polarization magnitude at the Fermi level are also presented and confirm the patterns of spin density spatial distribution. © 2015 Elsevier B.V. All rights reserved.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Goryunov Y. V., Atuchin V. V.
Заглавие : New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one. Preparation, crystal structure, mass spectrometry and IR spectroscopy
Место публикации : J. Mol. Struct.: Elsevier, 2015. - Vol. 1102. - P.101-107. - ISSN 0022-2860, DOI 10.1016/j.molstruc.2015.08.046
Примечания : Cited References: 40. - The work was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015 (Contract 3049). V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation (Contract 14.607.21.0106). The authors also thank SFU CEJU for the technical support
Предметные рубрики: 1,3-diethyl-2-thiobarbituric acid
Crystal-structure
2-thiobarbituric acid
Barbituric-acid
Hydrogen-bond
Derivatives
Diffraction
Equilibria
Inhibitors
Series
Ключевые слова (''Своб.индексиров.''): bicyclic compounds--thiobarbiturates--heterocycles--x-ray diffraction--ir spectroscopy--theoretical calculations
Аннотация: The colorless crystals of 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one (1) have been crystallized from the solution containing 1,3-diethyl-2-thiobarbituric acid (HDETBA) and equal volumes of concentrated HCl and acetone A possible stoichiometric reaction mechanism has been suggested. The crystal structure of 1 has been determined by X-ray single crystal analysis. The phase purity of the precipitate has been verified by powder X-ray diffraction analysis. Compound 1 crystallizes in the orthorhombic structure, space group P212121, with cell parameters a = 9.7454(4), b = 11.2225(4), c = 13.9171(5) Å, Z = 4, V = 1522.1(1) Å3. The molecules of 1 contain the bicyclic ring constructions new in thiobarbiturates. The molecules of 1 are linked by O-H...O hydrogen bonds to infinite molecule chains. The results of mass spectrometric analysis, theoretical studies and IR spectroscopy confirm the structure of 1. Using the PASS software, the general pharmacological potential of 1 was analyzed.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhang H., Yu T., Chen Z., Nelson C. S., Bezmaternykh L. N., Abeykoon A. M. M., Tyson T. A.
Заглавие : Probing magnetostructural correlations in multiferroic HoAl3(BO3)4
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 10. - Ст.104108. - ISSN 1098, DOI 10.1103/PhysRevB.92.104108. - ISSN 1550235X(eISSN)
Примечания : Cited References:97. - This work is supported by the U.S.Department of Energy Grant No. DE-FG02-07ER46402. Synchrotron powder x-ray diffraction and x-ray absorption data acquisition were performed at Brookhaven National Laboratory's National Synchrotron Light Source (NSLS). Use of the NSLS was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. The Physical Properties Measurement System used in the heat capacity measurements was acquired under National Science Foundation Major Research Instrumentation Grant No. DMR-0923032 (American Recovery and Reinvestment Act award). This research used resources of the National Energy Research Scientific Computing Center, a U.S. Department of Energy Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
Предметные рубрики: PAIR DISTRIBUTION FUNCTION
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
FERROELECTRIC POLARIZATION
DEBYE TEMPERATURES
SINGLE-CRYSTALS
HOFE3(BO3)4
GDFE3(BO3)4
DIFFRACTION
FEATURES
Аннотация: The system HoAl3(BO3)(4) has recently been found to exhibit a large magnetoelectric effect. To understand the mechanism, macroscopic and atomic level properties of HoAl3(BO3)(4) were explored by temperature and magnetic field dependent heat capacity measurements, pressure and temperature dependent x-ray diffraction measurements, as well as temperature and magnetic field dependent x-ray absorption fine structure measurements. The experimental work was complemented by density functional theory calculations. An anomalous change in the structure is found in the temperature range where large magnetoelectric effects occur. No significant structural change or distortion of the HoO6 polyhedra is seen to occur with magnetic field. However, the magnetic field dependent structural measurements reveal enhanced correlation between neighboring HoO6 polyhedra. This observed response is seen to saturate near 3 T. A qualitative atomic level description of the mechanism behind the large electric polarization induced by magnetic fields in the general class of RAl3(BO3)(4) systems (R = rare earth) is developed.
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