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    Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite / V. V. Atuchin [et al.] // J. Solid State Chem. - 2012. - Vol. 187. - P. 159-164, DOI 10.1016/j.jssc.2011.12.037. - 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. . - ISSN 0022-4596
   Перевод заглавия: Исследование анионного упорядочения, оптических свойств и электронной структуры в эльпасолите K3WO3F3

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical + Chemical modification + Electronic structure + Optical properties + Potassium + Structure (composition)
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
Кл.слова (ненормированные):
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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Держатели документа:
[Lin, Z. S.] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China
[Atuchin, V. V.] SB RAS, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
[Isaenko, L. I.
Yelisseyev, A. P.
Zhurkov, S. A.] SB RAS, Lab Crystal Growth, Inst Geol & Mineral, Novosibirsk 630090, Russia
[Kesler, V. G.] Russian Acad Sci, Inst Semicond Phys, Lab Phys Principles Integrated Microelect, Novosibirsk 630090, Russia
[Molokeev, M. S.] SB RAS, Lab Crystal Phys, Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Lin, Z. S.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yelisseyev, A. P.; Zhurkov, S. A.
}
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LDA+GTB method for band structure Calculations in the strongly correlated materials / S. G. Ovchinnikov [и др.] // Strongly correlated system : Theoretical methods. - 2012. - P. 143-171. - (Springer series in solid-state sciences ; Vol. 171), DOI 10.1007/978-3-642-21831-6_5. - Cited References: 70 . - ISSN 0171-1873. - ISSN 978-3-642. - ISSN 978-3-642
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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Доп.точки доступа:
Avella, A. \ed.\; Mancini, F. \ed.\; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Korshunov, M. M.; Коршунов, Максим Михайлович; Shneyder, E. I.; Шнейдер, Елена Игоревна
}
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    Zamkova, N. G.
    First-principles calculations of ferroelectric properties in AA`BB`O6 double perovskites with different types of cation ordering / N. G. Zamkova, V. S. Zhandun, V. I. Zinenko // Phys. status solidi B. - 2013. - Vol. 250, Is. 9. - P. 1888-1897, DOI 10.1002/pssb.201349084 . - ISSN 0370-1972
   Перевод заглавия: Первопринципные расчеты сегнетоэлектрических свойств двойных перовскитов AA'BB'O6
Кл.слова (ненормированные):
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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Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Замкова, Наталья Геннадьевна
}
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Characterization of bio-synthesized nanoparticles produced by Klebsiella oxytoca / L. Anghel [et al.] // Journal of Physics: Conference Series. - 2012. - Vol. 351, Is. 1. - Ст. 012005. - P. , DOI 10.1088/1742-6596/351/1/012005 . - ISSN 1742-6588
Кл.слова (ненормированные):
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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Доп.точки доступа:
Anghel, L.; Balasoiu, M.; Ishchenko, L. A.; Stolyar, S. V.; Столяр, Сергей Викторович; Kurkin, T. S.; Rogachev, A. V.; Kuklin, A. I.; Kovalev, Yu.S.; Raikher, Yu.L.; Iskhakov, R. S.; Исхаков, Рауф Садыкович; Duca, G.; 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(2 ; Dubna)(27 May 2011 - 30 May 2011)
}
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Fedorov, A. S.
Development of the new empirical potential based on first-principles calculations of silicon nanostructures and its application to modeling of the amorphous silicon / A. S. Fedorov, M. A. Vysotin // Asian School-Conference on Physics and Technology of Nanostructured Materials. - 2013. - P. 145-146

Материалы конференции

Доп.точки доступа:
Vysotin, M. A.; Высотин, Максим, Александрович; Федоров, Александр Семенович; Asian School-Conference on Physics and Technology of Nanostructured Materials(2 ; 2013 ; Aug. ; 20-27 ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(2 ; 2013 ; авг. ; 20-27 ; Владивосток)
}
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The iron carbides at high pressures studied by first principles calculations: Revisited / Z. I. Popov [et al.] // 3 Int. Conf. “Crystallogenesis and Mineralogy" : Abstracts. - 2013. - P. 316-317

Материалы конференции

Доп.точки доступа:
Popov, Z. I.; Попов, Захар Иванович; Fedorov, A. S.; Федоров, Александр Семенович; Litasov, K. D.; Литасов, Константин Дмитриевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Crystallogenesis and Mineralogy, International Conference (3 ; 2013 ; 27 Sept.-1 Oct. 1 ; Novosibirsk)
}
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    Synthesis and electronic properties of β-RbNd(MoO4)2 / V. V. Atuchin [et al.] // Asian J. Chem. - 2014. - Vol. 26, No. 5. - P. 1284-1286, DOI 10.14233/ajchem.2014.17209. - Cited References: 26. - This study is partly supported by by the Ministry of Education and Science of the Russian Federation. . - ISSN 0970-7077
   Перевод заглавия: Синтез и электронные свойства бета-RbNd(MoO4)2

РУБ Chemistry, Multidisciplinary
Рубрики:
UP-CONVERSION PHOTOLUMINESCENCE
   VIBRATIONAL PROPERTIES
   CRYSTAL-STRUCTURE
   PARTICLES
   MOLYBDATE
   SPECTROSCOPY
   SYSTEM
   ER3+
Кл.слова (ненормированные):
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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Держатели документа:
SB RAS, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Natl Acad Sci Ukraine, Frantsevich Inst Problems Mat Sci, UA-03142 Kiev, Ukraine
SB RAS, Lab Oxide Syst, Baikal Inst Nat Management, Ulan Ude 670047, Russia
SB RAS, Lab Crystal Phys, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Hanseo Univ, Dept Adv Mat Sci & Engn, Seosan 356706, South Korea

Доп.точки доступа:
Atuchin, V. V.; Bekenev, V. L.; Chimitova, O. D.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Bazarov, B. G.; Базаров Б. Г.; Bazarova, J. G.; Базарова Ж. Г.; Khuzhum, O. Y.; Lim, C. S.
}
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Quantum-chemical calculations on the stability and mobility of vacancies in graphene / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 7. - P. 1088-1090, DOI 10.1134/S0036024412070126. - Cited References: 18 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION
   POINTS
   METALS
   LAYERS
Кл.слова (ненормированные):
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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Публикация на русском языке Квантово-химический расчет стабильности и подвижности вакансий в графене [Текст] / А. М. Кузубов [и др.] // Журн. физ. химии : Наука, 2012. - Т. 86 № 7. - С. 1204-1206

Держатели документа:
[Kuzubov, A. A.
Anan'eva, Yu E.
Fedorov, A. S.
Tomilin, F. N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Krasnov, P. O.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Anan'eva, Y. E.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Krasnov, P. O.; Краснов, Павел Олегович
}
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    Photoluminescence tuning via cation substitution in oxonitridosilicate phosphors: DFT calculations, different site occupations, and luminescence mechanisms / G. Li [et al.] // Chem. Mater. - 2014. - Vol. 26, Is. 9. - P. 2991-3001, DOI 10.1021/cm500844v. - 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. . - ISSN 0897-4756. - ISSN 1520-5002
   Перевод заглавия: Управление фотолюминесценцией посредством замещения катионов в оксонитридосиликатных люминофорах: ТФП вычисления, заселения различных позиций и механизмы люминесценции

РУБ Chemistry, Physical + Materials Science, Multidisciplinary
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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Держатели документа:
Natl Taiwan Univ, Dept Chem, Taipei 106, Taiwan
China Univ Geosci, Fac Mat Sci & Chem, Wuhan 430074, Hubei, Peoples R China
SB RAS, Lab Crystal Phys, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
SB RAS, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Univ St Andrews, Sch Chem, EaSTCHEM, St Andrews KY16 9ST, Fife, Scotland
Natl Cent Univ, Ctr Neutron Beam Applicat, Zhongli 320, Taiwan
Natl Synchrotron Radiat Res Ctr, Hsinchu 300, Taiwan
Chongqing Univ Posts & Telecommun, Coll Math & Phys, Chongqing 400065, Peoples R China
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk 630090, Russia

Доп.точки доступа:
Li, G.; Lin, C. C.; Chen, W.-T.; Molokeev, M. S.; Молокеев, Максим Сергеевич; 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.
}
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10.

Experimental and theoretical methods to study structural phase transition mechanisms in K3WO3F3 oxyfluoride / A. S. Krylov [et al.] // J. Solid State Chem. - 2014. - Vol. 218. - P. 32-37, DOI 10.1016/j.jssc.2014.05.028. - 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. . - ISSN 0022-4596. - ISSN 1095-726X

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
LATTICE-DYNAMICS
   RAMAN-SCATTERING
   ELPASOLITE
   (NH4)3WO3F3
   SPECTROSCOPY
   CRYSTALS
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Russian Acad Sci, Siberian Branch, VS Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Sofronova, S. N.; Софронова, Светлана Николаевна; Kolesnikova, E. M.; Колесникова, Евгения Михайловна; Ivanov, Y. N.; Иванов, Юрий Николаевич; Sukhovsky, A. A.; Суховский, Андрей Андреевич; Goryainov, S. V.; Ivanenko, A. A.; Иваненко, Александр Анатольевич; Shestakov, N. P.; Шестаков, Николай Петрович; Kocharova, A. G.; Кочарова, Алла Георгиевна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Russian Foundation for Basic Research [4828.2012.2, 12-02-31205]; Federal Special Program "Scientific and scientific-pedagogical staff of innovative Russia" [8379]
}
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11.

Fe3S4 and Fe3O4 magnetic nanocrystals: magnetooptical and Mössbauer spectroscopy study / C-R Lin [et al.] // Mater. Research Express. - 2014. - Vol. 1, Is. 2. - P. 025033DOI 10.1088/2053-1591/1/2/025033. - 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.
Кл.слова (ненормированные):
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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Держатели документа:
Department of Applied Physics, National Pintung University of Education, Pintung 90003, Taiwan
L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Krasnoyarsk, 660036, Russia
Siberian Federal University, Krasnoyarsk, 660041, Russia
University of Nevada, Reno, NV 89557, USA
Shubnikov Institute of Crystallography, Russian Academy of Sciences, Moscow 119333, Russia

Доп.точки доступа:
Lin, C.-R.; Tseng, Y.-T.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Ivantsov, R. D.; Иванцов, Руслан Дмитриевич; Edelman, I. S.; Эдельман, Ирина Самсоновна; Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Starchikov, S. S.; Lyubutin, I. S.
}
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12.

Theoretical study of the lithium diffusion in the crystalline and amorphous silicon as well as on its surface [] / A. S. Fedorov [et al.] // Solid State Phenom. : Selected, peer reviewed papers. - 2014. - Vol. 213: Physics and Technology of Nanostructured Materials II. - P. 29-34, DOI 10.4028/www.scientific.net/SSP.213.29. - Cited References: 21 . - ISSN 1662-9779. - ISSN 978-3-037
Кл.слова (ненормированные):
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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Galkin, N. \ed.\; Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Popov, Z. I.; Попов, Захар Иванович; Visotin, M. A.; Galkin, N. G.; Asian School-Conference on Physics and Technology of Nanostructured Materials(2 ; 2013 ; Aug. ; 20-27 ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(2 ; 2013 ; авг. ; 20-27 ; Владивосток)
}
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13.

Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites / A. A. Kuzubov [et al.] // J. Appl. Phys. - 2014. - Vol. 116, Is. 8. - Ст. 084309, DOI 10.1063/1.4894157. - 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. . - ISSN 0021-8979. - ISSN 1089-7550

РУБ Physics, Applied
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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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, H.; Russian Scientific Fund [14-13-00139]
}
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14.

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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15.

First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures / K. D. Litasov [et al.] // Russ. Geol. Geophys. - 2015. - Vol. 56, Is. 1-2. - P. 164-171, DOI 10.1016/j.rgg.2015.01.010. - 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). . - ISSN 1068. - ISSN 1878-030X. -

РУБ Geosciences, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   Fe-C SYSTEM
   AB-INITIO
   OF-STATE
   CARBON
   MANTLE
Кл.слова (ненормированные):
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 <=500 GPa is carried out. Energetically stable phases and the pressures of magnetic transitions at 0 K are determined. The parameters of magnetic transitions for Fe7C3 and Fe3C are consistent with those determined in the previous papers. The phase transition from Pnnm to Pnma in Fe2C at 28 GPa is estimated. 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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Публикация на русском языке Первопринципные расчеты уравнений состояния и относительной стабильности карбидов железа при давлениях ядра земли [Текст] / К. Д. Литасов [и др.] // Геол. и геофиз. - Новосибирск : Изд-во СО РАН, 2015. - Т. 56 № 1-2. - С. 214-223

Держатели документа:
Russian Acad Sci, Siberian Branch, VS Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia
Russian Acad Sci, Siberian Branch, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Litasov, K. D.; Popov, Z. I.; Попов, Захар Иванович; Gavryushkin, P. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович; 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]
}
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16.

    Inclined magnetic structure of iron borate PrxY1-xFe3(BO3)4: A neutron diffraction study and crystal-field calculations / C. Ritter [et al.] // Phys. Rev. B. - 2015. - Vol. 91, Is. 13. - Ст. 134416, DOI 10.1103/PhysRevB.91.134416. - Cited References:33. - This paper was supported by the Russian Foundation for Basic Research (Project No. 13-02-12442 ofi_m2). . - ISSN 1098. - ISSN 1550-235X
   Перевод заглавия: Угловая магнитная структура бората железа PrxY1−xFe3(BO3)4: исследование нейтронной дифракции и вычисления кристаллического поля

РУБ Physics, Condensed Matter
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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Держатели документа:
Inst Laue Langevin, F-38042 Grenoble, France
RAS, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Bryansk State Tech Univ, Bryansk 241035, Russia

Доп.точки доступа:
Ritter, C.; Pankrats, A. I.; Панкрац, Анатолий Иванович; Demidov, A. A.; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Temerov, V. L.; Темеров, Владислав Леонидович; Gudim, I. A.; Гудим, Ирина Анатольевна; Russian Foundation for Basic Research [13-02-12442 ofi_m2]
}
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17.

Unbiased crystal structure prediction of NiSi under high pressure / P. N. Gavryushkin [et al.] // J. Appl. Crystallogr. - 2015. - Vol. 48, No. 3. - P. 906-908, DOI 10.1107/S1600576715005488. - 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). . - ISSN 0021. - ISSN 1600-5767. -

РУБ Crystallography
Рубрики:
AUGMENTED-WAVE METHOD
   PHASE-TRANSITIONS
   STABILITY
   EQUATIONS
   STATE
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, VS Sobolev Inst Geol & Mineral, Siberian Branch, Moscow 117901, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
Univ Auckland, Dept Comp Sci, Auckland 1, New Zealand

Доп.точки доступа:
Gavryushkin, P. N.; Popov, Z. I.; Попов, Захар Иванович; Litasov, K. D.; Gavryushkin, A.
}
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18.

On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2015. - Vol. 396. - P. 102-105, DOI 10.1016/j.jmmm.2015.08.037. - 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. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   CARBON NANOTUBES
   BASIS-SET
   1ST-PRINCIPLES
   SURFACES
Кл.слова (ненормированные):
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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Держатели документа:
Department of Chemistry, Siberian Federal University, 79 Svobodny Prospect, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Kuklin, A. V.; Куклин, Артем Валентинович
}
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19.

    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 / N. N. Golovnev [et al.] // J. Mol. Struct. - 2015. - Vol. 1102. - P. 101-107, DOI 10.1016/j.molstruc.2015.08.046. - 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 . - ISSN 0022-2860
   Перевод заглавия: Новый класс бициклических соединений полученных из тиобарбитуровой кислоты с представителем 1,3-диэтил-7-гидрокси-5,5,7-триметил-2-тиоксо-1,2,3,5,6,7-гексагидро-4H-пирано[2,3-d]пиримидин-4-он. Синтез, кристаллическая структура, масс спектроскопия и ИК спектроскопия
Рубрики:
1,3-diethyl-2-thiobarbituric acid
   Crystal-structure
   2-thiobarbituric acid
   Barbituric-acid
   Hydrogen-bond
   Derivatives
   Diffraction
   Equilibria
   Inhibitors
   Series
Кл.слова (ненормированные):
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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Держатели документа:
Siberian Federal University, Svobodny Aven. 79, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, SB RAS, Bld. 38, Akademgorodok 50, Krasnoyarsk, Russian Federation
Far Eastern State Transport University, 47 Serysheva Str., Khabarovsk, Russian Federation
Laboratory of Physical Chemistry, Irkutsk Favorsky Institute of Chemistry, SB RAS, 1 Favorsky, Irkutsk, Russian Federation
Laboratory of Optical Materials and Structures, SB RAS, Institute of Semiconductor Physics, 13 Lavrentiev Aven., Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, 36 Lenin Aven., Tomsk, Russian Federation
Laboratory of Semiconductor, Dielectric Materials, Novosibirsk State University, 2 Pirogov Str., Novosibirsk, Russian Federation
Institute of Thermophysics, 1 Lavrentiev Aven., Novosibirsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I. V.; Goryunov, Y. V.; Atuchin, V. V.
}
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20.

    Probing magnetostructural correlations in multiferroic HoAl3(BO3)4 / H. Zhang [et al.] // Phys. Rev. B. - 2015. - Vol. 92, Is. 10. - Ст. 104108, DOI 10.1103/PhysRevB.92.104108. - 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. . - ISSN 1098. - ISSN 1550-235X
   Перевод заглавия: Исследование магнитоструктурной корреляции в мультиферроике HoAl3(BO3)4

РУБ Physics, Condensed Matter
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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Держатели документа:
New Jersey Inst Technol, Dept Phys, Newark, NJ 07102 USA.
SUNY Stony Brook, Inst Mineral Phys, Stony Brook, NY 11794 USA.
Brookhaven Natl Lab, Photon Sci Div, Upton, NY 11973 USA.
RAS, Siberian Branch, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zhang, H.; Yu, T.; Chen, Z.; Nelson, C. S.; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич; Abeykoon, A. M. M.; Tyson, T. A.
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