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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Kesler V. G., Laptash N. M., Molokeev M. S.
Заглавие : Chemical bonding effect in complex oxyfluorides with transition metals
Коллективы : Russian-French workshop on Nanosciences and Nanotechnologies, Российская академия наук, Сибирское отделение РАН, Институт неорганической химии им. А.В. Николаева Сибирского отделения РАН, Институт катализа им. Г.К. Борескова Сибирского отделения РАН, Институт физики полупроводников им. А.В. Ржанова Сибирского отделения РАН
Место публикации : The 7th Russian-French workshop on Nanosciences and Nanotechnologies: Program and abstract book/ ed. A. V. Okotrub. - 2013. - P.29. - ISBN 978-5-901688-29-8
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Antonova A. B., Chudin O. S., Vasiliev A. D., Rubaylo A. I., Verpekin V. V., Sokolenko W. A., Pavlenko N. I., Semeikin O. V.
Заглавие : Chemistry of vinylidene complexes. XX. Intramolecular carbonylation of vinylidene on the MnFe center: Spectroscopic and structural study. X-ray structure of the new trimethylenemethane type MnFe complex
Место публикации : J. Organomet. Chem.: Elsevier, 2011. - Vol. 696, Is. 4. - P.963-970. - ISSN 0022-328X, DOI 10.1016/j.jorganchem.2010.10.035
Примечания : Cited References: 52. - This work was partially supported by the Presidium of the Russian Academy of Sciences (Program for Basic Research, Project No. 7.18) and Russian Foundation for Basic Research (Grant No. 09-03-90745-mob_st). Authors are grateful to Prof. N.A. Ustynyuk for useful discussions, Dr. E.A. Shor and Dr. A.M. Shor for giving the data of quantum chemical study.
Предметные рубрики: MOLECULAR-STRUCTURE
ORGANOMETALLIC CHEMISTRY
TRICARBONYL COMPLEXES
UNSATURATED CARBENES
METAL VINYLIDENES
TRANSITION-METALS
ORGANIC-SYNTHESIS
CRYSTAL-STRUCTURE
IRON TRICARBONYL
MANGANESE
Ключевые слова (''Своб.индексиров.''): manganese--iron--carbonyl complexes--heteronuclear vinylidene complexes--intramolecular vinylidene carbonylation--trimethylenemethane complexes
Аннотация: Reactions of Fe-2(CO)(9) with Cp(CO)(2)Mn=C=CHPh (1) and Cp(CO)(PPh3)Mn=C=CHPh (3) gave the heterometallic trimethylenemethane complexes eta(4)-{C[Mn(CO)(2)Cp](CO)CHPh}Fe(CO)(3) (2) and eta(4)-{C[Mn(CO)(PPh3)Cp](CO)CHPh}Fe(CO)(3) (4), respectively. The formation of the benzylideneketene [PhHC=C=C=O] fragment included in complexes 2 and 4 occurs via intramolecular coupling of the carbonyl and vinylidene ligands. The structures of 3 and 4 were determined by single crystal XRD methods. The influence of the nature of the L ligands at the Mn atom on the structural and spectroscopic characteristics of eta(4)-{C[Mn(CO)(L)Cp](CO)CHPh}Fe(CO)(3) (L = CO (2), PPh3 (4)) is considered. According to the VT H-1 and C-13 NMR spectra, complex 2 reversibly transforms in solution into mu-eta(1):eta(1)-vinylidene isomer Cp(CO)(2)MnFe(mu-C=CHPh)(CO)(4) (2a), whereas complex 4 containing the PPh3 ligand is not able to a similar transformation. (C) 2010 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chekanova L. A., Denisova E. A., Goncharova O. A., Komogortsev S. V., Iskhakov R. S.
Заглавие : Analysis of phase composition of Co-P alloy powders using magnetometric data
Место публикации : Phys. Metals & Metallogr. - 2013. - Vol. 114. Is. 2. - P.122-128. - DOI 10.1134/S0031918X1302004X
Аннотация: A new method for the quantitative estimate of the phase composition of a multiphase ferromagnetic alloy is suggested that is based on measuring the temperature and field dependences of the magnetization. The phase composition of ultrafine Co-P powders is characterized. Phase diagrams of nonequilibrium Co-P solid solutions are constructed on particle size, i.e., the phosphorus concentration coordinates.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Karpov S. V., Рассказов, Илья Леонидович
Заглавие : Simulation of conditions for fabrication of optical nanowaveguides in the form of chains of spherical metal nanoparticles by electrostatic functionalization of the process substrate
Место публикации : Colloid J. - 2013. - Vol. 75, Is. 3. - P.279-288. - ISSN 1061-933X, DOI 10.1134/S1061933X13030083
Ключевые слова (''Своб.индексиров.''): deposition of metals--electrical parameter--experimental conditions--nonuniform electric field--ordered structures--selective deposition--single-domain structure--transmission property--deposition--electric fields--mathematical models--metal nanoparticles--photoexcitation--plasmons--sols--substrates
Аннотация: A method is proposed for electrostatic functionalization of substrates used to prepare ordered structures composed of closely spaced plasmon-resonant nanoparticles. The method ensures selective deposition of nanoparticles from the bulk of a colloidal system onto the substrates. This method is based on placing a metal nanotemplate of a required configuration at the opposite side of a substrate, with an electric potential being applied to the template. A mathematical model is developed to ensure that the system parameters responsible for the deposition of metal nanoparticles into ordered single-domain structures on the substrate from a bulk sol in a nonuniform electric field generated by the nanotemplate correspond to the real experimental conditions. Since the degree of imperfection of the synthesized chains governs the applicability of these structures to transmission of the optical excitation at the frequency of the surface plasmon of the particles, the dependence of the degree of imperfection on the physicochemical and electrical parameters of the system is studied using the Brownian-dynamics model. The calculations of the spectral and transmission properties of nanowaveguides of this type are exemplified. В© 2013 Pleiades Publishing, Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Eliseeva N. S., Kuzubov A. A., Ovchinnikov S. G., Serzhantova M. V., Tomilin F. N., Fedorov A. S.
Заглавие : Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC, and h-BN
Место публикации : JETP Letters. - 2012. - Vol. 95, Is. 11. - P.555-559. - ISSN 0021-3640, DOI 10.1134/S0021364012110045
Примечания : Cited References: 29
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
METALS
TRANSITION
DEFECTS
STATE
Аннотация: The magnetic properties of vacancies in 2D hexagonal structures-graphene and 2D-SiC and h-BN monolayers-have been studied. It has been found that a local magnetic moment exists in all listed systems in the presence of vacancies. However, in 2D hexagonal silicon carbide, the local magnetic moment appears only in the presence of silicon vacancy. In addition, the effect of the distance between vacancies in a monolayer on transitions between the ferromagnetic and antiferromagnetic states has been revealed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krasnov P. O., Eliseeva N. S., Kuzubov A. A.
Заглавие : Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 1. - P.80-84. - ISSN 1063-7761, DOI 10.1134/S1063776111160059. - ISSN 1090-6509
Примечания : Cited References: 25. - We are grateful to the Joint Supercomputer Center, Russian Academy of Sciences, for the possibility of using the computer cluster for our quantum-chemical calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013).
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
NANOTUBES
TRANSITION
ENERGY
TEMPERATURE
EXCHANGE
DYNAMICS
METALS
C60
Аннотация: The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.
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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) : Kuzubov A. A., Krasnov P. O., Ignatova N. Y., Fedorov A. S., Tomilin F. N.
Заглавие : Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 10. - P.1567-1569. - ISSN 0036-0244, DOI 10.1134/S0036024412100159
Примечания : Cited References: 14
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
Ключевые слова (''Своб.индексиров.''): porphyrins--sandwich complexes--electron structure--thermodynamic stability
Аннотация: The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Volkov N. V., Rautskiy M. V., Eremin E. V., Patrin G. S., Kim P. D., Lee C. G.
Заглавие : Response of a manganite-based magnetic tunnel structure to microwave radiation
Место публикации : J. Phys. D. - 2012. - Vol. 45, Is. 25. - Ст.255301. - ISSN 0022-3727, DOI 10.1088/0022-3727/45/25/255301
Примечания : Cited References: 20. - This study was supported by the Russian Foundation for Basic Research, project no 11-02-00367-a; the Presidium of the Russian Academy of Sciences, program Fundamentals for Basic Research of Nanotechnology and Nanomaterials, project no 21.1; the Division of Physical Sciences of the Russian Academy of Sciences, program Spin-Dependent Effects in Solids and Spintronics, project no 2.4.4.1; the Siberian Branch of the Russian Academy of Sciences, integration projects nos 5 and 134; and the Federal target program Scientific and Pedagogical Personnel of Innovative Russia (State contract no NK-556P_15).
Предметные рубрики: IDENTICAL METALS
JUNCTIONS
RECTIFICATION
SPINTRONICS
MECHANISM
Аннотация: We demonstrate that a magnetic tunnel structure irradiated by microwaves can generate a typical voltage signal due to the rectification effect. We performed measurements in current-in-plane geometry when a current flows parallel to the interfaces in the structure. The value of the microwave-induced voltage strongly depends on the bias current and can be driven by a magnetic field. The rectification effect is discussed both in classical terms of nonlinearity of the current-voltage characteristics and within the mechanism involving the interplay between the spin-polarized current and the magnetization dynamics in the magnetic tunnel structure.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Volkov N. V.
Заглавие : Spintronics: manganite-based magnetic tunnel structures
Место публикации : Phys. Usp.: Turpion LTD, 2012. - Vol. 55, Is. 3. - P.250-269. - ISSN 1063-7869, DOI 10.3367/UFNe.0182.201203b.0263
Примечания : Cited References: 91. - This work was supported by the Russian Foundation for Basic Research (grant No. 11-02-00367-a); the program of the Presidium of the RAS, Fundamental Research on Nanotechnologies and Nanomaterials (grant No. 21.1); the program of the Department of Physical Sciences of the RAS "Spin Phenomena in Solid Nanostructures and Spintronics" (grant No. 2.4.4.1); integration projects of the Siberian Branch, RAS, Nos 5 and 134; and the Federal Special Purpose Program "Scientific and Pedagogical Personnel of Innovative Russia" (state contract No. NK-556P_15).
Предметные рубрики: HIGH-FREQUENCY RECTIFICATION
THIN INSULATING FILM
COLOSSAL MAGNETORESISTANCE
GIANT MAGNETORESISTANCE
ELECTRONIC-STRUCTURE
SANDWICH STRUCTURES
SPIN POLARIZATION
IDENTICAL METALS
PHASE-SEPARATION
ROOM-TEMPERATURE
Аннотация: A topical and highly promising aspect of the field of spintronics is the physics involved in the flow of a spin-polarized current through magnetic tunnel structures. This review focuses on manganite-based structures, which are appealing for their high Curie temperature, highly spin-polarized conduction electrons, high chemical stability, and well-developed fabrication technology. Particular emphasis is placed on some novel approaches to studying the tunnel structures, including the use of planar geometry and the application of combined external factors (microwave and optical radiation) to investigate spin-polarized transport.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ershov A. E., Gavrilyuk A. P., Karpov S. V., Semina P. N.
Заглавие : Optodynamic phenomena in aggregates of polydisperse plasmonic nanoparticles
Коллективы : Russian Academy of Sciences [24.29, 24.31, III.9.5, 43, SB RAS-SFU (101)]; Ministry of Education and Science of Russian Federation [14.B37.21.0457]
Место публикации : Appl. Phys. B: Springer, 2014. - Vol. 115, Is. 4. - P.547-560. - ISSN 0946-2171, DOI 10.1007/s00340-013-5636-6. - ISSN 1432-0649
Примечания : Cited References: 48. - Authors are thankful to Prof. V. A. Markel (University of Pennsylvania) for supplying program codes for realization of the coupled dipole method for polydisperse metal nanoparticle aggregates. This research was supported by the Russian Academy of Sciences under the Grants 24.29, 24.31, III.9.5, 43, SB RAS-SFU (101); Ministry of Education and Science of Russian Federation under Contract 14.B37.21.0457.
Предметные рубрики: SMALL-PARTICLE COMPOSITES
OPTICAL-PROPERTIES
NOBLE-METALS
SILVER
ELECTRON
LIQUID
GENERATION
DYNAMICS
FORCES
GOLD
Аннотация: We propose an optodynamical model of interaction of pulsed laser radiation with aggregates of spherical metallic nanoparticles embedded into host media. The model takes into account polydispersity of particles, pair interactions between the particles, dissipation of absorbed energy, heating and melting of the metallic core of particles and of their polymer adsorption layers, and heat exchange between electron and ion components of the particle material as well as heat exchange with the interparticle medium. Temperature dependence of the electron relaxation constant of the particle material and the effect of this dependence on interaction of nanoparticles with laser radiation are first taken into consideration. We study in detail light-induced processes in the simplest resonant domains of multiparticle aggregates consisting of two particles of an arbitrary size in aqueous medium. Optical interparticle forces are realized due to the light-induced dipole interaction. The dipole moment of each particle is calculated by the coupled dipole method (with correction for the effect of higher multipoles). We determined the role of various interrelated factors leading to photomodification of resonant domains and found an essential difference in the photomodification mechanisms between polydisperse and monodisperse nanostructures.
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13.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Дубинина, Ирина Александровна, Исакова, Виктория Гавриловна, Чурилов, Григорий Николаевич
Заглавие : Извлечение платиновых металов из технологических растворов аффинажного производства
Коллективы : Национальная Академия наук Украины, Российская академия наук, Национальная Академия наук Беларуси, Украинское материаловедческое общество, Институт проблем материаловедения им. И.Н. Францевича НАН Украины, Институт высоких температур РАН, Московский государственный технический университет им. Н.Э. Баумана, Институт тепло- и массообмена им. А.В. Лыкова НАН Беларуси, ИНТЕМ, ООО, "Материалы и покрытия в экстремальных условиях: исследования, применение, экологически чистые технологии производства и утилизации изделий", международная конференция (8; 22-26 сент. 2014 г.; Киев), "Materials and Coatings for Extreme Performances: Investigations, Applications, Ecologically Safe Technologies for Their Production and Utilization", International Conference (8; 22-26 Sept. 2014; Kiev, Ukraine)
Место публикации : Восьмая междунар. конф. "Матер. и покрытия в экстрем. условиях: исслед., прим., экологически чистые технол. произв-ва и утилизации изделий": Тез. конф. - 2014. - P.157
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Tikhonova L. V., Fedorov A. S.
Заглавие : Ab initio investigation of a new boron nitride allotrope
Коллективы : Russian Foundation for Basic Research [12-02-00640]
Место публикации : Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P.1282-1285. - ISSN 0370-1972, DOI 10.1002/pssb.201350389. - ISSN 1521-3951
Примечания : Cited References: 31. - We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations.
Предметные рубрики: AUGMENTED-WAVE METHOD
MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): boron nitride--computational materials science--density functional theory--elastic properties--superhard materials
Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a band gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Volkov N. V., Tarasov A. S., Gustajcev A. O., Volkova O. N., Varnakov S. N., Ovchinnikov S. G.
Заглавие : Giant magnetoresistance in Fe/SiO2/p-Si hybrid structure under non-equilibrium conditions
Коллективы : Presidium of the Russian Academy of Sciences [20.8]; Division of Physical Sciences of the Russian Academy of Sciences [II.4.3]; Siberian Branch of the Russian Academy of Sciences [43, 85, 102]; RF Ministry for Education and Science [02.G25.31.0043]; Russian Foundation of Basic Research [14-02-00234, 14-02-31156]
Место публикации : Trans. Nonferrous Met. Soci. China: Elsevier Science, 2014. - Vol. 24, Is. 10. - P.3158–3163. - DOI 10.1016/S1003-6326(14)63455-5
Примечания : Cited References: 12. - This study was supported by the Presidium of the Russian Academy of Sciences (project No. 20.8); the Division of Physical Sciences of the Russian Academy of Sciences (project No. II.4.3); the Siberian Branch of the Russian Academy of Sciences (integration projects Nos. 43, 85 and 102); the RF Ministry for Education and Science (project No. 02.G25.31.0043); and the Russian Foundation of Basic Research (projects Nos. 14-02-00234, 14-02-31156).
Предметные рубрики: Metallurgy & Metallurgical Engineering
Ключевые слова (''Своб.индексиров.''): magnetoresistance--hybrid structure--schottky diode
Аннотация: The giant magnetoresistive (MR) effect was investigated in a simple Fe/SiO2/p-Si-hybrid-structure-based device from two back-to-back Schottky diodes. The effect was revealed only under the non-equilibrium conditions caused by optical radiation. It is demonstrated that the magnetoresistance ratio attains 100 or more. The main peculiarity of the MR behavior is its strong dependence on the magnitude and the sign of the bias current across the device and, most surprisingly, upon polarity of the magnetic field. It is important that the magnetoresistive effect is implemented exclusively in the subsystem of minority charge carriers transferred to the non-equilibrium states. The development of magneto-sensitive devices of this type can give grounds for a novel direction of semiconductor spintronics.
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16.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Volkov N. V., Tarasov A. S., Gustaitsev A. O., Volkova O. N., Varnakov S. N., Ovchinnikov S. G.
Заглавие : Giant magnetoresistance in Fe/SiO2/p-Si hybrid structure under non-equilibrium conditions
Коллективы : China-Russia Symposium on Advaced Materials and Technologies (12; 2013 ; Nov. 18-22; Kunming, China)
Место публикации : Adv. metals, ceramics and composites: 12th China-Russia Symposium on Advaced Materials and Technologies. - 2013. - Pt. 2. - P.216-219: Proceedings. - ISBN 978-7-5415-7650-5
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Volcov V. A., Kovalev Y. G., Fokina N. P., Ovchinnikov S. G., Chernov V. K., Vasiliev A. D., Aleksandrov K. S.
Заглавие : Tl-based high-T(C) superconductor with cubic symmetry
Коллективы : International conference on the physics of transition metals
Место публикации : Int. J. Mod. Phys. B. - 1993. - Vol. 7, Is. 1-3. - P.162-165. - ISSN 0217-9792, DOI 10.1142/S0217979293000366
Примечания : Cited References: 3
Аннотация: Ceramic samples of the system Tl-Pb-Sr-Ca-Ba-Cu-O-F have been prepared by modification of standard Tl-based ceramics by BaF2. A cubic structure with parameter a = 6.04 A is found by powder X-ray analysis. Both electric and magnetic data reveal superconductivity with T(ci) = 117 K. Electron conductivity is found at T = 300 K.
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18.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Drokina T. V., Petrakovskii G. A.
Заглавие : Spin glasses state in zirconolites LnFeTi207 (Ln = Sm, Gd, Dy)
Коллективы : China-Russia Symposium on Advaced Materials and Technologies (12; 2013 ; Nov. 18-22; Kunming, China)
Место публикации : Adv. metals, ceramics and composites: 12th China-Russia Symposium on Advaced Materials and Technologies. - 2013. - Pt. 1. - P.143-146: Proceedings. - ISBN 978-7-5415-7650-5
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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Petrakovskii G. A.
Заглавие : Materials of spintronics
Коллективы : China-Russia Symposium on Advaced Materials and Technologies (12; 2013 ; Nov. 18-22; Kunming, China)
Место публикации : Adv. metals, ceramics and composites: 12th China-Russia Symposium on Advaced Materials and Technologies. - 2013. - Pt. 1. - P.155-159: Proceedings. - ISBN 978-7-5415-7650-5
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sandalov I. S., Zamkova N. G., Zhandun V. S., Tarasov I. A., Varnakov S. N., Yakovlev I. A., Solovyov L. A., Ovchinnikov S. G.
Заглавие : Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties
Коллективы : Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 20. - Ст.205129. - ISSN 1098-0121, DOI 10.1103/PhysRevB.92.205129. - ISSN 1550-235X(eISSN)
Примечания : Cited References:69. - The theoretical part of this work was supported by Russian Fund of Basic Research, Grant No. 14002-00186 and the President of Russia Grants No. 2886.2014.2 and No. 924.2014.2 for support of Leading Scientific School. The calculations were performed with the computer resources of NRC "Kurchatov Institute" (ui2.computing.kiae.ru). The experimental work was supported by Russian Fund of Basic Research, Grant No. 13-02-01265. I.S. thanks A. Ruban for useful discussion.
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BASIS-SET
METALS
ABSORPTION
EMISSION
SURFACES
ALLOYS
LAYERS
Аннотация: We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α-FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0, the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%–5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T=296 K on grown single-crystalline ∼50-nm-thick films of Fe3Si on n-Si(111) wafer have been performed in the interval of energies ω∼(1.3–5) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are not seen in optical experiments.
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