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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Anistratov A. T., Vorobev A. V., Grekhov Y. N., Malyshevskii N. G.
Заглавие : Dark conductivity and photoconductivity of germanium-sillenite crystals doped with aluminum and boron
Место публикации : Fiz. Tverd. Tela. - 1980. - Vol. 22, Is. 6. - P.1865-1867. - ISSN 0367-3294
Примечания : Cited References: 6
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Alikhanyan A. S., Nikitin M. I., Glushchenko G. A., Vnukova N. G., Bulina N. V., Emelina A. L.
Заглавие : Synthesis and investigation of boron-doped fullerene and scandium-containing fullerene
Место публикации : Tech. Phys. Lett.: AMER INST PHYSICS, 2003. - Vol. 29, Is. 2. - P168-170. - ISSN 1063-7850, DOI 10.1134/1.1558758
Примечания : Cited References: 7
Аннотация: We report on the plasmachemical synthesis of fullerene derivatives containing boron and scandium. The synthesis was conducted at atmospheric pressure in a carbon-helium plasma jet generated by an RF arc. (C) 2003 MAIK "Nauka / Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasil'eva I. G., Dovlitova L. S., Zajkovskij V. I., Malakhov V. V., Edel'man I. S., Stepanov A. S., Aleksandrov K. S.
Заглавие : Real composition and structure of manganese ferrite nanoparticles dispersed in the K-Al-B-O glasses
Место публикации : Dokl. Akad. Nauk. - 2005. - Vol. 401, Is. 3. - P.349-352. - ISSN 0869-5652
Ключевые слова (''Своб.индексиров.''): aluminum--boron compounds--ferrite--manganese--nanostructured materials--particles (particulate matter)--structure (composition)--borate glasses--exchange interaction--glass
Аннотация: For the first time the problem of determining real composition and structure of manganese ferrite nanoparticles dispersed borate glasses is solved using differentiating dissolution and high-resolution X-ray electron microscopy techniques. For the first time the nanosize effect of aluminum incorporation in manganese ferrite composition is experimentally shown, thus directly confirming the hypothesis of Al participation in exchange interaction between paramagnetic Fe and Mn ions as diamagnetic diluter.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Yakobson B. I.
Заглавие : New boron barrelenes and tubulenes
Место публикации : JETP Letters. - 2008. - Vol. 87, Is. 9. - P.489-493. - ISSN 0021-3640, DOI 10.1134/S0021364008090087
Примечания : Cited References: 21
Предметные рубрики: MOLECULAR-DYNAMICS
NANOTUBES
TRANSITION
SIMULATION
Аннотация: The structure of a new class of boron nanostructures-barrelenes and tubulenes-based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B-80. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C-5v symmetry) and a metal (D-5h symmetry).
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kazak N. V., Gavriliuk A. G., Ovchinnikov S. G., Lyubutin I. S., Edel'man I. S., Rudenko V. V.
Заглавие : Evolution of the optical absorption spectra and electronic structure of the VBO3 crystal under high pressures
Коллективы : Russian Foundation for Basic Research [07-02-00490a, 08-02-00897a, 08-02-90708 mob_st, 09-02-00171a, 07-02-00226]; Federal Agency for Science and Innovation [MK-4278.2008.2, 01.164.12.HB11]; Russian Academy of Sciences
Место публикации : J. Exp. Theor. Phys. - 2009. - Vol. 109, Is. 3. - P.455-465. - ISSN 1063-7761, DOI 10.1134/S1063776109090118
Примечания : Cited References: 27. - We would like to thank A. D. Vasil'ev for performing the X-ray diffraction investigations.This study was supported by the Russian Foundation for Basic Research (project nos. 07-02-00490a, 08-02-00897a, 08-02-90708 mob_st, 09-02-00171a, and 07-02-00226), the Federal Agency for Science and Innovation (Rosnauka) (project no. MK-4278.2008.2, contract no. 01.164.12.HB11), and the Branch of Physical Sciences of the Russian Academy of Sciences within the framework of the program "Strongly Correlated Electrons."
Предметные рубрики: BAND-STRUCTURE
PHASE-TRANSITION
FEBO3
FE1-XVXBO3
STATE
MODEL
Ключевые слова (''Своб.индексиров.''): charge-transfer excitations--d-d transitions--ferromagnetic semiconductor--fundamental absorption edge--high pressure--optical absorption spectrum--absorption--boron--boron compounds--electronic properties--electronic structure--optical materials--oxygen--vanadium--light absorption
Аннотация: The evolution of optical absorption spectra of the ferromagnetic semiconductor VBO3 under high pressures up to 70 GPa has been investigated. It has been revealed that, below the fundamental absorption edge (E (g1) = 3.02 eV), the spectra exhibit a series of bands V1 (2.87 eV), V2 (2.45 eV), V3 (1.72 eV), and V4(1.21 eV) due to the d-d transitions in the V3+ ion and charge-transfer excitations. A model of the electronic structure of the VBO3 semiconductor has been constructed. This model combines the one-electron description of the s and p states of boron and oxygen and the many-electron description of the vanadium d states.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Avramov P.V., Yakobson B.I., Chernozatonskii L.A.
Заглавие : Magnesium Boride Nanotubes: Relative Stability and Atomic and Electronic Structure
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 11. - P.4852-4856. - MAR 25. - ISSN 1932-7447, DOI 10.1021/jp9112014
Примечания : Cited Reference Count: 38. - Гранты: P.B.S. and B.I.Y. acknowledge support by the Basic Energy Sciences division of the Department of Energy, award DE-SC0001479. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A ad P.B.S. also acknowledge the collaborative RFBR-JSPS grant No. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial ChemCraft software (http://www.chemcraftprog.com).Финансирующая организация: Basic Energy Sciences division of the Department of Energy [DE-SC0001479]; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-RPhi]
Предметные рубрики: BORON
PSEUDOPOTENTIALS
FULLERENES
SIMULATION
FORM
Ключевые слова (''Своб.индексиров.''): basic composition--bending behavior--comparative studies--diborides--energy analysis--energy minima--magnesium atom--magnesium boride--mgb2--relative stabilities--semiconducting behavior--small-diameter--staggered configuration--sub-lattices--bending (forming)--borides--boron--electronic properties--electronic structure--energy management--magnesium--nanotubes--density functional theory
Аннотация: A comparative study of file energies and the electronic structure of MgBx nanotubes is performed within the framework of the density functional theory. Different basic compositions (x = 2 for diboride and x = 3 for triboride) and different diameters (3 angstrom D 18 angstrom), as well the exterior, interior, and staggered placement of magnesium atoms, are considered. Energy analysis reveals a nontrivial bending behavior of the MgB2 sheets. such that the tubes with exterior and staggered configurations display the energy minima at certain small diameters (of the boron cage sublattice). The semiconducting behavior of narrow MgB2 nanotubes with exterior Mg position was observed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Serzhantova M. V., Kuzubov A. A., Fedorov A. S., Krasnov P. O., Tomilin F. N.
Заглавие : Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 4. - P664-667. - ISSN 1063-7761, DOI 10.1134/S1063776111030150
Примечания : Cited References: 19
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
ALGORITHM
METALS
ENERGY
Ключевые слова (''Своб.индексиров.''): defect type--divacancies--forbidden band--hexagonal boron nitride--inhomogeneous distribution--nitrogen vacancies--spin densities--theoretical study--vacant levels--boron nitride--defects--deformation--density functional theory--electronic properties--electronic structure--magnetic moments--monolayers--nitrides--boron
Аннотация: The influence of boron and nitrogen vacancies and divacancies on the electronic structure of a hexagonal boron nitride h-BN monolayer is studied. In the presence of vacancies in the structure, the introduced states appear in the forbidden band. The position of an introduced state with respect to the upper occupied level and the lower vacant level depends on deformation. Calculations show that, depending on the defect type and the magnitude of the applied deformation, the introduced state can be both localized and not localized on atoms surrounding the defect. When the state is localized in the system, the inhomogeneous distribution of the spin density is observed, resulting in the appearance of the magnetic moment in the system.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Serzhantova M. V., Fedorov A. S., Tomilin F. N., Kozhevnikova T. A.
Заглавие : Theoretical Study of Vacancies and Adatoms in White Graphene
Разночтения заглавия :авие SCOPUS: Theoretical study of vacancies and adatoms in white graphene
Место публикации : JETP Letters. - 2011. - Vol. 93, Is. 6. - P.335-338. - ISSN 0021-3640, DOI 10.1134/S0021364011060051
Примечания : Cited References: 35
Предметные рубрики: HEXAGONAL BORON-NITRIDE
INITIO MOLECULAR-DYNAMICS
BRILLOUIN LIGHT-SCATTERING
BN NANOTUBES
AB-INITIO
ELASTIC PROPERTIES
MONOLAYER
GRAPHITE
COMPRESSION
TRANSITION
Аннотация: The stability of the B and N atomic vacancies and divacancies in an h-BN monolayer deformed by 2 and 4% along one of the axes has been investigated. It has been established that the N atomic vacancies are most stable; their concentration is insignificant and does not affect the properties of white graphene. The number of vacancies depends on the mobility of N and B atoms on the layer surface; therefore, the probability of recombination with the vacancies has been estimated. It has been revealed that the energy barrier for the migration of the B and N adatoms is about 0.23 and 1.23 eV, respectively. In view of such a low barrier for the B adatom, this type of adatoms will quite rapidly move over the surface and recombine with vacancies, in contrast to the N adatoms. Therefore, only nitrogen atom vacancies can exist in the h-BN monolayer grown by the methods, where the adatoms could possibly appear on the surface.
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Вид документа : Статья из журнала
Шифр издания : 538.915/Т 33
Автор(ы) : Сержантова, Мария Викторовна, Кузубов, Александр Александрович, Федоров, Александр Семенович, Томилин, Феликс Николаевич, Краснов, Павел Олегович
Заглавие : Теоретическое исследование влияния деформации на электронную структуру монослоя гексагонального нитрида бора
Место публикации : Вестник Сибирского государственного аэрокосмического университета им. академика М.Ф. Решетнева. - Красноярск: Сибирский государственный аэрокосмический университет имени академика М.Ф. Решетнева, 2011. - № 3. - С. 150-155. - ISSN 1816-9724
ГРНТИ : 29.19
УДК : 538.915
Предметные рубрики:
Ключевые слова (''Своб.индексиров.''): адатомы--adatoms--hexagonal boron nitride monolayer (h-bn)--density functional theory (dft)--electronic structure--vacancies--монослой гексагонального нитрида бора (h-bn)--теория функционала плотности (dft)--электронная структура--вакансии
Аннотация: Работа посвящена исследованию влияния деформации на электронную структуру и свойства монослоя гексагонального нитрида бора, а также изучению поведения адатомов бора и азота на поверхности монослоя.Work is devoted research of influence of deformation on electronic structure and properties of a monolayer hexagonal boron nitride, and also to behavior studying adatoms of boron and nitrogen on a monolayer surface.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai, Seiji, Ohtomo, Manabu, Entani, Shiro, Matsumoto, Yoshihiro, Naramoto, Hiroshi, Eleseeva N. S.
Заглавие : Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites
Место публикации : J. Appl. Phys.: American Institute of Physics, 2012. - Vol. 112, Is. 11. - Ст.114303. - P. - ISSN 0021-8979, DOI 10.1063/1.4767134
Примечания : Cited References: 47. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417.
Предметные рубрики: HEXAGONAL BORON-NITRIDE
TRILAYER GRAPHENE
NI(111) SURFACE
GRAPHITE
APPROXIMATION
SPINTRONICS
DIFFRACTION
SIMULATION
SUBSTRATE
CARBON
Аннотация: Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Fedorov D. A., Eliseeva N. S., Serjantova M. V., Kuzubov A. A.
Заглавие : DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures
Место публикации : Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P.2549-2552. - ISSN 0370-1972, DOI 10.1002/pssb.201200105
Примечания : Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations.
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
DEFECTS
STATE
MONOLAYER
POINTS
Ключевые слова (''Своб.индексиров.''): boron nitride--carbon silicide--elastic properties--graphene--magnetic properties--vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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12.

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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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ohtomo M., Yamauchi Y., Kuzubov A. A., Eliseeva N. S., Avramov P. V., Entani S., Matsumoto Y., Naramoto H., Sakai S.
Заглавие : Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111)
Место публикации : Appl. Phys. Lett.: American Institute of Physics, 2014. - Vol. 104, Is. 5. - Ст.51604. - ISSN 0003-6951, DOI 10.1063/1.4863324. - ISSN 1077-3118
Примечания : Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science.
Предметные рубрики: METASTABLE DEEXCITATION SPECTROSCOPY
METAL-SURFACES
FILMS
TRANSITION
Аннотация: Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kablov E. N., Piskorskii V. P., Valeev R. A., Ospennikova O. G., Rezchikova I. I., Volkov N. V., Shaikhutdinov K. A.
Заглавие : Boron mobility in sintered (Pr, Dy)–(Fe, Co)–B materials with a high cobalt content
Место публикации : Russ. Metall. (Metally): Pleiades Publishing, 2014. - Vol. 2014, Is. 9. - P.721–724. - ISSN 0036-0295, DOI 10.1134/S0036029514090080. - ISSN 1555-6255
Примечания : Cited References: 15
Аннотация: Sintered (Pr, Dy)–(Fe1 – yCoy)–B materials with up to y ≈ 0.5 atomic fractions have been studied. Boron is found to be a movable element, and its diffusion between principal magnetic phase A and other boron containing phases determines the properties of the materials. The structure of principal magnetic phase grains is sufficiently complex: their periphery is enriched in boron. The enrichment is shown to cause a decrease in the coercive force of the materials to zero after sintering.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Ohtomo M., Entani S., Matsumoto Y., Eleseeva N. S., Pomogaev V. A., Naramoto H.
Заглавие : Atomic structure and physical properties of fused porphyrin nanoclusters
Коллективы : JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
Место публикации : J. Porphyr. Phthalocyanines: World Scientific Publishing, 2014. - Vol. 18, Is. 7. - P.552-568. - ISSN 1088-4246, DOI 10.1142/S1088424614500291. - ISSN 1099-1409
Примечания : Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions.
Предметные рубрики: AUGMENTED-WAVE METHOD
HOLONOMIC QUANTUM COMPUTATION
INITIO MOLECULAR-DYNAMICS
VAPOR ABSORPTION SPECTRA
BORON-NITRIDE NANOTUBES
ELECTRONIC-STRUCTURE
REDOX REACTIONS
EXCITED-STATES
SPIN-STATES
GRAPHENE
Ключевые слова (''Своб.индексиров.''): nanoclusters--fused porphyrins--electronic structure--mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.
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16.

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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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Entani S., Naramoto H., Eliseeva N. S.
Заглавие : Spin states of 2D nanocomposites of Ni and V nanoclusters on hexagonal h-BN, BC3 and graphene
Коллективы : Russian Scientific Foundation [14-13-00139]
Место публикации : J. Mater. Sci. Technol. - 2015. - Vol. 31, Is. 10. - P.979-985. - ISSN 1005-0302, DOI 10.1016/j.jmst.2015.08.008
Примечания : Cited References:21. - The work of Russian team was supported by Russian Scientific Foundation (Grant No. 14-13-00139). P.V.A. acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration.
Предметные рубрики: BORON-NITRIDE
FILMS
Ключевые слова (''Своб.индексиров.''): electronic structure--metal nanostructure--nanocomposites--graphene--h-bn--bc3--spin states
Аннотация: Atomic and electronic structures of adsorbed nickel and vanadium atoms and nanoclusters (Ni-n and V-n, n = 1-10) on hexagonal h-BN and BC3 lattices were studied using DFT PBE/PBC/PW (Perdew-Burke-Ernzerhof potential of density functional theory/periodic boundary conditions/plane wave basis set) technique. For the sake of comparison the structure and properties of the same nanoclusters deposited on pristine graphene were calculated as well. It was found that for all types of supports an increase of n from 1 to 10 leaded to decrease of coordination types from eta(6) to eta(2) and eta(1). The h-BN- and BC3-based nanocomposites were characterized by high (up to 18 mu for Ni10/BC3) magnetic moments of the nanoclusters and featured by positive binding energies. The graphene-based nanocomposites revealed energetic stability and, in general, lower magnetic moments per unit cell. The direct potential energy barriers for migration of Ni eta(2)/eta(2) and eta(6)/eta(6) types of dimers on graphene were low (10.9-28.9 kJ/mol) with high reverse barriers for eta(6)/eta(6) dimers, which favored dynamically equilibrated Ni clusterization on graphene. Copyright (C) 2015, The editorial office of Journal of Materials Science & Technology. Published by Elsevier Limited. All rights reserved.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Mitskan V. A., Korovushkin M. M.
Заглавие : Anomalous superconductivity and superfluidity in repulsive fermion systems
Место публикации : Phys. Usp.: Turpion, 2015. - Vol. 58, Is. 8. - P.733-761. - ISSN 10637869 (ISSN), DOI 10.3367/UFNe.0185.201508a.0785
Примечания : Cited References: 369. - We are grateful to M A Baranov, A V Chubukov, D V Efremov, M V Feigel'man, V V Kabanov, K I Kugel', M S Marienko, N M Plakida, N V Prokorev, A Ya Tzalenchuk, and V V Val'kov for the fruitful discussions and constant attention to our work. The work was supported by the Russian Foundation for Basic Research (project nos. 14-02-00058 and 14-02-31237). M Yu K thanks the Program of Basic Research of the National Research University Higher School of Economics for support. The work of MM K was supported by grant of the President of the Russian Federation (SP-1361.2015.1) and the Dinasty Foundation
Предметные рубрики: HEXAGONAL BORON-NITRIDE
SCANNING-TUNNELING-MICROSCOPY
2-DIMENSIONAL HUBBARD-MODEL
HIGH-TC SUPERCONDUCTIVITY
ELECTRON-ENERGY SPECTRUM
P-WAVE SUPERCONDUCTIVITY
DOUBLE-LAYER GRAPHENE
2D KONDO-LATTICE
GROUND-STATE
TRANSITION-TEMPERATURE
Ключевые слова (''Своб.индексиров.''): anomalous superconductivity--kohn-luttinger mechanism--superfluidity--repulsive fermi gas--hubbard and t-jmodel--shubin vonsovsky model--graphene monolayer--graphene bilayer
Аннотация: We discuss the mechanisms of unconventional superconductivity and superfluidity in 3D and 2D fermionic systems with purely repulsive interaction at low densities. We construct phase diagrams of these systems and find the areas of the superconducting state in free space, as well as on the lattice in the framework of the Fermi-gas model with hard-core repulsion, the Hubbard model, the Shubin-Vonsovsky model, and the t-J model. We demonstrate that the critical superconducting temperature can be greatly increased in the spin-polarized case or in a two-band situation already at low densities. The proposed theory is based on the Kohn-Luttinger mechanism or its generalizations and explains or predicts anomalous p-, d-, and f-wave pairing in various materials, such as high-temperature superconductors, the idealized monolayer and bilayer of doped graphene, heavy-fermion systems, layered organic superconductors, superfluid 3He, spin-polarized 3He mixtures in 4He, ultracold quantum gases in magnetic traps, and optical lattices.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ganzhenko I. M., Yakubaylik E. K.
Заглавие : Magnetite losses decrease at the Abagurskaya concentrating plant
Место публикации : Obogashch. Rud. - 2015. - Is. 1. - P.22-25. - ISSN 0202-3776
Примечания : Cited References: 7
Ключевые слова (''Своб.индексиров.''): magnetite--magnetic separator--neodymium-iron-boron--magnetic-field intensity--saturation magnetization, residual and in different fields--coercive force--specific magnetic susceptibility
Аннотация: Presently, owing to the wet magnetic concentration technology and equipment improvement, losses of magnetite iron in tailings were reduced close to 1 % at all iron ore processing facilities. This raises the question of magnetite losses limit value that may be reached on the basis of the available engineering and technical provision. The results of the investigations, performed with a view to estimate achievable level of magnetite losses at the Abagurskaya concentrating plant, are presented. As a result of the composition and magnetic properties investigations, carried out on samples of concentrate and classifiers overflow products, as well as final tailings in all processing operations, it was established, that losses of magnetite iron in tailings could be reduced to 0.5 %. With that, decrease by 0.15 % may be achieved by means of replacement of all barium-ferrite systems with the ones made of neodymium-iron-boron alloy, and by 0.30 %-through application of separators of the type PBR-P-90/250A in magnetite heavy-medium regeneration, as well as application of neodymium-iron-boron alloy magnets.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sobol A. A., Shukshin V. E., Zaitsev A. I.
Заглавие : Raman spectroscopy of crystalline, glassy, and molten states of lead diborate
Место публикации : Opt. Spectrosc: Maik Nauka-Interperiodica Publishing, 2016. - Vol. 121, Is. 6. - P.810-818. - ISSN 0030400X (ISSN), DOI 10.1134/S0030400X16120249
Примечания : Cited References: 30. - This work was performed with financial support from RFBR, research project no. 13-02-00707.
Ключевые слова (''Своб.индексиров.''): boron--crystalline materials--raman scattering--single crystals--internal vibration--molten state--oxygen complexes--phonon lines--polarized raman spectra--glass
Аннотация: Polarized Raman spectra of single crystals of lead diborate, PbB4O7 (PBO), are studied in detail at 300 K. The TO-, LO-, and IO-phonon lines of the A1, A2, B1, and B2 symmetries in the Raman spectra of this compound are assigned. Changes in the Raman spectra of the internal vibrations of boron–oxygen complexes upon transition from the crystalline to the glassy and the molten states of PBO are observed. On the basis of the obtained results, the regularities in the formation of boron–oxygen complexes in glasses, melts, and crystals of the PbO · 2B2O3, SrO · 2B2O3, and Li2O · 2B2O3. diborate compositions are analyzed. © 2016, Pleiades Publishing, Ltd.
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