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1.
Shabanov, V. F.
Manifestation of
vacancies
in spectra of low frequencies and the calculations of migration energy in paradichlorobenzene and paradichlorobenzene at different temperatures / V. F. Shabanov, M. A. Korshunov> // Fiz. Tverd. Tela. - 1995. -
Vol. 37
,
Is. 11
. - P. 3463-3469. - Cited References: 13 . - ISSN 0367-3294
РУБ
Physics, Condensed Matter
Рубрики:
CRYSTAL
ALPHA
WOS
Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
}
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2.
Shabanov, V. F.
Migration of molecules in p-bromochlorobenzene with
vacancies
in its structure / V. F. Shabanov, M. A. Korshunov> // Phys. Solid State. - 1998. -
Vol. 40
,
Is. 10
. - P. 1664-1666,
DOI
10.1134/1.1130630. - Cited References: 8 . - ISSN 1063-7834
Аннотация:
Based on polarization measurements of the low-frequency Raman spectra of p-bromochlorobenzene and calculations of the frequency spectra of lattice vibrations by the Dean method it is shown that the structure may contain
vacancies
. Their presence affects the appearance of additional lines in the low-frequency spectrum, particularly in the vicinity of 70 cm(-1), and their positions depend weakly on the orientational disorder of the molecules with respect to the para substituents. The activation energies for diffusion in a randomly disordered p-bromochlorobenzene crystal with
vacancies
in the structure is calculated from atom-atom potentials. It is shown that the value of the activation energy varies along a selected direction and depends on the arrangement of the p-bromochlorobenzene molecules with respect to the para substituents, in contrast to the results for ordered p-dibromobenzene and p-dichlorobenzene. (C) 1998 American Institute of Physics. [S1063-7834(98)01410-5].
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Публикация на русском языке
Шабанов, Василий Филиппович. Миграция молекул в парабромхлорбензоле при наличии в структуре вакансий [Текст] / В. Ф. Шабанов, М. А. Коршунов // Физ. тверд. тела. - 1998. - Т. 40 Вып. 10. - С. 1835-1838
Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
}
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3.
Shabanov, V. F.
Mixed crystals of p-dichlorobenzene with p-bromchlorobenzene in the presence of
vacancies
in the structure / V. F. Shabanov, M. A. Korshunov> // Phys. Solid State. - 2000. -
Vol. 42
,
Is. 7
. - P. 1277-1279,
DOI
10.1134/1.1131376. - Cited References: 8 . - ISSN 1063-7834
РУБ
Physics, Condensed Matter
Аннотация:
Polarization studies of low-frequency Raman spectra of solid solutions of p-dichlorobenzene with p-bromchlorobenzene (50% p-dichlorobenzene) were carried out. Analysis of the lattice vibration spectra of these mixed crystals shows that
vacancies
can be present in their structure. The presence of
vacancies
is responsible for the emergence of additional lines, including those in the 70 cm(-1) region. The calculation of the diffusion activation energy in a mixed crystal proves that its magnitude is determined by the spatial arrangement of p-bromchlorobenzene molecules in the lattice, their orientation relative to parahalides, and (to a lesser extent) temperature variations. (C) 2000 MAIK "Nauka/Interperiodica".
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Держатели документа:
Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
}
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4.
Cluster embedding in
an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen
vacancies
of MgO(001) / V. A. Nasluzov [et al.]> // J. Chem. Phys. - 2001. -
Vol. 115
,
Is. 17
. - P. 8157-8171,
DOI
10.1063/1.1407001. - Cited References: 88 . - ISSN 0021-9606
РУБ
Physics, Atomic, Molecular & Chemical
Рубрики:
TRANSITION-METAL ATOMS
AB-INITIO
OXIDE SURFACES
ELECTRONIC-PROPERTIES
ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
MOTT-LITTLETON
MADELUNG FIELD
IONIC-CRYSTAL
MGO
Кл.слова (ненормированные):
Atoms
--
Binding energy
--
Computer simulation
--
Electron energy levels
--
Electronic structure
--
Magnesia
--
Oxygen
--
Palladium
--
Polarization
--
Probability density function
--
Quantum theory
--
Relaxation processes
--
Charged defects
--
Cluster embedding
--
Elastic polarizable environment
--
Electron affinity
--
Oxygen
vacancies
--
Adsorption
Аннотация:
Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.
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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Tech Univ Munich, Inst Phys & Theoret Chem, D-85747 Garching, Germany
Kemerovo State Univ, Dept Phys, Kemerovo 650043, Russia
ИХХТ СО РАН
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Institut fur Physikalische und Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany
Доп.точки доступа:
Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K. M.; Birkenheuer, U.; Rosch, N.
}
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5.
Beznosikov, B. V.
Prediction of pra-phases of layered perovskite-like structures with cation
vacancies
/ B. V. Beznosikov, K. S. Aleksandrov> // J. Struct. Chem. - 2002. -
Vol. 43
,
Is. 1
. - P. 172-175,
DOI
10.1023/A:1016098521933 . - ISSN 0022-4766
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РИНЦ
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Публикация на русском языке
Безносиков, Борис Валерьевич. Прогноз прафаз слоистых перовскитоподобных структур с катионными вакансиями [Текст] / Б. В. Безносиков, К. С. Александров // Журн. структ. химии. - Новосибирск : Изд-во СО РАН, 2002. - Т. 43 № 1. - С. 184-187
Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Безносиков, Борис Валерьевич
}
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6.
Density-functional model cluster
studies of EPR g tensors of F-s(+) centers on the surface of MgO / C. . Di Valentin [et al.]> // J. Chem. Phys. - 2006. -
Vol. 124
,
Is. 4
. - Ст. 44708,
DOI
10.1063/1.2161190. - Cited References: 37 . - ISSN 0021-9606
РУБ
Physics, Atomic, Molecular & Chemical
Рубрики:
ELECTRONIC G-TENSORS
CORRELATION-ENERGY
MGO(001) SURFACE
OXYGEN
VACANCIES
SPIN-ORBIT
G-VALUES
ATOMS
APPROXIMATION
COMPLEXES
MOLECULES
Кл.слова (ненормированные):
Density-functional model cluster
--
Single-crystalline thin films
--
Spin-orbit interaction
--
Anisotropy
--
Paramagnetic resonance
--
Single crystals
--
Tensors
--
Thin films
--
Magnesium compounds
Аннотация:
We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.
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Держатели документа:
ICREA, Barcelona 08010, Spain
Univ Barcelona & Parc Cientif Barcelona, Dept Quim Fis, Barcelona 08028, Spain
Univ Barcelona & Parc Cientif Barcelona, Ctr Especial Recerca Quim Teor, Barcelona 08028, Spain
Max Planck Gesell, Fritz Haber Inst, Dept Phys Chem, D-14195 Berlin, Germany
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Univ Milan Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
Tech Univ Munich, Dept Chem Theoret Chem, D-85747 Garching, Germany
ИХХТ СО РАН
Dipartimento di Scienza dei Materiali, Universit? degli Studi Milano-Bicocca, 20125 Milano, Italy
Institucio Catalana de Recerca i Estudis Avanats (ICREA), 08010 Barcelona, Spain
Departament de Quimica Fisisca, Centre Especial de Recerca en Quimica Teorica, Parc Cientific de Barcelona, 08028 Barcelona, Spain
Fritz-Haber Institut, Max-Planck Gesellschaft, Department of Chemical Physics, Faradayweg 4-6, D-14195 Berlin, Germany
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Department Chemie, Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany
Доп.точки доступа:
Di Valentin, C.; Neyman, K. M.; Risse, T.; Sterrer, M.; Fischbach, E.; Freund, H. J.; Nasluzov, V. A.; Pacchioni, G.; Rosch, N.
}
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7.
Metal-semiconductor (semimetal) superlattices
on a graphite sheet with
vacancies
/ L. A. Chernozatonskii [et al.]> // JETP Letters. - 2006. -
Vol. 84
,
Is. 3
. - P. 115-118,
DOI
10.1134/S0021364006150033. - Cited References: 25 . - ISSN 0021-3640
РУБ
Physics, Multidisciplinary
Рубрики:
PSEUDOPOTENTIALS
FILMS
Аннотация:
It has been found that periodically closely spaced
vacancies
on a graphite sheet cause a significant rearrangement of its electronic spectrum: metallic waveguides with a high density of states near the Fermi level are formed along the vacancy lines. In the direction perpendicular to these lines, the spectrum exhibits a semimetal or semiconductor character with a gap where a vacancy miniband is degenerated into impurity levels.
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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119991, Russia
Humboldt Univ, Inst Math, D-12489 Berlin, Germany
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660049, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991, Russian Federation
Institute of Mathematics, Humboldt University of Berlin, Berlin, 12489, Germany
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660049, Russian Federation
Доп.точки доступа:
Chernozatonskii, L. A.; Sorokin, P. B.; Belova, E. E.; Bruning, J.; Fedorov, A. S.; Федоров, Александр Семенович
}
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8.
Manifestation of
Vacancies
in a Spectrum of Organic Molecular Crystal Lattice Vibrations [Текст] / M. A. Korshunov> // arXiv. - 2008. - Ст. 0802.2480
Смотреть статью
,
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Доп.точки доступа:
Korshunov, M.A.
}
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9.
Determination of
Vacancies
Allocation in a Monocrystal of a P-Dichlorobenzene Using a Method of the Raman Spectroscopy [Текст] / Korshunov M.A.> // arXiv. - 2008. - Ст. 0802.2482
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,
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Доп.точки доступа:
Korshunov, M.A.
}
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10.
Vacancies
influence on
elastic properties of graphene and their migration rate under deformation / A. S. Fedorov, D. A. Fedorov, N. S. Eliseeva, A. A. Kuzubov> //
Joint International Conference "Advanced Carbon Nanostructures" (ACN 2011) : Abstracts. - 2011. - Ст. P1.09. - P78. - Библиогр.: 4
Материалы конференции
,
Материалы конференции
,
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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Kuzubov, A. A.; "Advanced Carbon Nanostructures", Joint International Conference(2011 ; July ; 4-8 ; St Petersburg)
}
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11.
538.915
Т 33
Теоретическое исследование влияния
деформации на электронную структуру монослоя гексагонального нитрида бора / М . В. Сержантова, А. А. Кузубов, А. С. Федоров [и др.]> // Вестник Сибирского государственного аэрокосмического университета им. академика М.Ф. Решетнева. - 2011. -
№ 3
. - С. 150-155 . - ISSN 1816-9724
Перевод заглавия:
Theoretical study of the influence of deformation on the electronic structure of a hexagonal boron nitride monolayer
ГРНТИ
29.19
УДК
538.915
Рубрики:
Кл.слова (ненормированные):
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.
РИНЦ
Держатели документа:
Институт физики имени Л. В. Киренского Сибирского отделения Российской академии наук
Институт цветных металлов и материаловедения Сибирского федерального университета
Сибирский государственный технологический университет
Доп.точки доступа:
Сержантова, Мария Викторовна; Serzhantova M.V.; Кузубов, Александр Александрович; Kuzubov, A. A.; Федоров, Александр Семенович; Fedorov, A. S.; Томилин, Феликс Николаевич; Tomilin, F. N.; Краснов, Павел Олегович; Krasnov P. O.
}
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12.
Mobility of
Vacancies
under Deformation and Their Effect on the Elastic Properties of Graphene / A. S. Fedorov [et al.]> // J. Exp. Theor. Phys. - 2011. -
Vol. 112
,
Is. 5
. - P. 820-824,
DOI
10.1134/S1063776111040042. - Cited References: 35 . - ISSN 1063-7761
РУБ
Physics, Multidisciplinary
Рубрики:
WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
GRAPHITE SURFACES
DEFECTS
IRRADIATION
HYDROGEN
POINTS
Кл.слова (ненормированные):
Ab initio
--
Applied strain
--
Density-functional methods
--
Elastic properties
--
Graphene sheets
--
Linear dependence
--
Potential barriers
--
Transition state theories
--
Young's Modulus
--
Elasticity
--
Graphene
Аннотация:
The effect of isolated
vacancies
on the elastic properties of a graphene sheet has been investigated by the ab initio density functional method. An almost inverse linear dependence of the Young's modulus on the concentration of
vacancies
has been revealed. The height of potential barriers for the motion of
vacancies
in various directions has been calculated as a function of various independent applied strains. The velocity of
vacancies
at various temperatures has been calculated as a function of applied strains using the transition state theory. DOI: 10.1134/S1063776111040042
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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Kuzubov, A. A.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Fedorov, D. A.
Anan'eva, Yu. E.
Eliseeva, N. S.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Siberian Branch, Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660028, Russian Federation
Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Popov, Z. I.; Попов, Захар Иванович; Anan'eva, Y. E.; Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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13.
Theoretical study of
the influence of
vacancies
on the electronic structure of a hexagonal boron nitride monolayer / M. V. Serzhantova [et al.]> // J. Exp. Theor. Phys. - 2011. -
Vol. 112
,
Is. 4
. - P. 664-667,
DOI
10.1134/S1063776111030150. - Cited References: 19 . - ISSN 1063-7761
РУБ
Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
TRANSITION
ALGORITHM
METALS
ENERGY
Кл.слова (ненормированные):
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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Держатели документа:
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660023, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Krasnov, P. O.
Tomilin, F. N.] Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660023, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич
}
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14.
Theoretical Study of
Vacancies
and Adatoms in White Graphene / A. A. Kuzubov [et al.]> // JETP Letters. - 2011. -
Vol. 93
,
Is. 6
. - P. 335-338,
DOI
10.1134/S0021364011060051. - Cited References: 35 . - ISSN 0021-3640
РУБ
Physics, Multidisciplinary
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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Держатели документа:
[Kuzubov, A. A.
Serzhantova, M. V.
Kozhevnikova, T. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
[Kuzubov, A. A.
Kozhevnikova, T. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Kozhevnikova, T. A.] Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660028, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation
Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Serzhantova, M. V.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Kozhevnikova, T. A.
}
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15.
Theoretical study of
the magnetic properties of ordered
vacancies
in 2D hexagonal structures: Graphene, 2D-SiC, and h-BN / N. S. Eliseeva [et al.]> // JETP Letters. - 2012. -
Vol. 95
,
Is. 11
. - P. 555-559,
DOI
10.1134/S0021364012110045. - Cited References: 29 . - ISSN 0021-3640
РУБ
Physics, Multidisciplinary
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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Публикация на русском языке
Теоретическое исследование магнитных свойств упорядоченных вакансий в 2D гексагональных структурах: графен, 2D-SiC, h-BN [Текст] / Н. С. Елисеева [и др.] // Письма в Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 95 Вып. 11/12. - С. 633-637
Держатели документа:
[Eliseeva, N. S.
Kuzubov, A. A.
Ovchinnikov, S. G.
Serzhantova, M. V.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
[Kuzubov, A. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Ovchinnikov, S. G.
Tomilin, F. N.
Fedorov, A. S.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Fedorov, A. S.] Moscow State Univ Econ Stat & Informat, Krasnoyarsk Branch, Krasnoyarsk 660012, Russia
Доп.точки доступа:
Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Serzhantova, M. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович
}
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16.
DFT investigation of
the influence of ordered
vacancies
on elastic and magnetic properties of graphene and graphene-like SiC and BN structures / A. S. Fedorov [et al.]> // Phys. Status Solidi B. - 2012. -
Vol. 249
,
Is. 12
. - P. 2549-2552,
DOI
10.1002/pssb.201200105. - 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. . - ISSN 0370-1972
РУБ
Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
DEFECTS
STATE
MONOLAYER
POINTS
Кл.слова (ненормированные):
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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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Fedorov, D. A.] RAS, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Serjantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Serjantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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17.
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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18.
Calculating the energy
of
vacancies
and adatoms in a hexagonal SiC monolayer / A. A. Kuzubov [et al.]> // Russ. J. Phys. Chem. A. - 2012. -
Vol. 86
,
Is. 7
. - P. 1091-1095,
DOI
10.1134/S0036024412070138. - Cited References: 21 . - ISSN 0036-0244
РУБ
Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
ELECTRONIC-PROPERTIES
ABSORPTION-SPECTRA
Кл.слова (ненормированные):
silicon carbide
--
defects
--
adatoms
--
density functional method
Аннотация:
It is noted that the development of semiconductor SiC-electronics is prevented by a low quality of grown silicon carbide single crystals. It is found that structural defects of a substrate penetrating into an epitaxial layer upon subsequent homoepitaxial growth can considerably degrade a device's characteristics. We investigate the effect of the deformation of a hexagonal SiC monolayer on vacancy stability and material properties, and study the processes of silicon and carbon adatom migration over a surface of SiC.
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Публикация на русском языке
Расчет энергии вакансий и адатомов в монослое гексагонального SiC [Текст] / А. А. Кузубов [и др.] // Журн. физ. химии. - 2012. - Т. 86 № 7. - С. 1207-1211
Держатели документа:
[Kuzubov, A. A.
Eliseeva, N. S.
Tomilin, F. N.
Tolstaya, A. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Tomilin, F. N.
Fedorov, A. S.] 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; Eliseeva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Tolstaya, A. V.
}
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19.
Engineering oxygen
vacancies
towards self-activated BaLuAlxZn4-xO7-(1-x)/2 photoluminescent materials: An experimental and theoretical analysis / L. Ma [et al.]> // Phys. Chem. Chem. Phys. - 2015. -
Vol. 17
,
Is. 46
. - P. 31188-31194,
DOI
10.1039/c5cp05130d. - Cited References: 28. - The present work was supported by the National Natural Science Foundations of China (Grant No. 51572023, 51272242 and 51511130035), and Fundamental Research Funds for the Central Universities (FRF-TP-15-005A1). The author A. H. Reshak would like to acknowledge the CENTEM project, reg. no. CZ.1.05/2.1.00/03.0088, cofunded by the ERDF as part of the Ministry of Education, Youth and Sports OP RDI programme and, in the follow-up sustainability stage, supported through CENTEM PLUS (LO1402) by financial means from the Ministry of Education, Youth and Sports under the National Sustainability Programme I. Computational resources were provided by MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) infrastructures. SA would like to thank CSIR-NPL and Physics Department IIT Delhi for financial support. This work was partly supported by the Russian Foundation for Basic Research (Grant No. 15-52-53080 GFEN_a). VVA was partly supported by the Ministry of Education and Science of the Russian Federation. . - ISSN 1463-9076
Перевод заглавия:
Разработка кислородных вакансий для самоактивируемых люминесцентных материалов BaLuAlxZn4-xO7-(1-x)/2: экспериментальный и теоретический анализ
РУБ
Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
PHOSPHOR
LUMINESCENCE
EVOLUTION
OXIDES
IONS
Аннотация:
Novel self-activated yellow-emitting BaLuAlxZn4-xO7-(1-x)/2 photoluminescent materials were investigated by a combined experimental and theoretical analysis. The effects of Al/Zn composition modulation, calcination atmosphere and temperature on the crystal structure and photoluminescence properties have been studied via engineering oxygen
vacancies
. Accordingly, BaLuAl0.91Zn3.09O7 prepared in an air atmosphere was found to be the stable crystalline phase with optimal oxygen content and gave a broad yellow emission band with a maximum at 528 nm. The self-activated luminescence mechanism is ascribed to the O-
vacancies
based on the density functional theory (DFT) calculation. A theoretical model originating from the designed oxygen
vacancies
has been proposed in order to determine the influence of O-
vacancies
on the band structure and self-activated luminescence. Therefore, the appearance of a new local energy level in the band gap will cause the wide-band optical transitions in the studied BaLuAlxZn4-xO7-(1-x)/2 materials.
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Держатели документа:
School of Materials Sciences and Engineering, University of Science and Technology Beijing, Beijing, China
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, Tomsk, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation
Council of Scientific and Industrial Research-National Physical Laboratory Dr K S Krishnan Marg, New Delhi, India
Department of Physics, Indian Institute of Technology, Hauz Khas, New Delhi, India
New Technologies-Research Centre, University of West Bohemia, Univerzitni 8, Pilsen, Czech Republic
Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, Kangar, Perlis, Malaysia
Доп.точки доступа:
Ma, L.; Xia, Z.; Atuchin, V. V.; Атучин, Виктор Валерьевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Auluck, S.; Reshak, A. H.; Liu, Q.
}
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20.
Study of interaction
between transition metal atoms and bigraphene monovacancy by means of quantum chemistry / A. A. Kuzubov [et al.]> // Comput. Mater. Sci. - 2016. -
Vol. 112, Part A
. - P. 269-275,
DOI
10.1016/j.commatsci.2015.11.002. - Cited References: 39. - The authors would like to thank Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and L.V. Kirensky Institute of Physics of SB RAS, Krasnoyarsk, for providing the access to their supercomputers. 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. 16.1500.2014/K). . - ISSN 0927-0256
РУБ
Materials Science, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
MASSLESS DIRAC FERMIONS
GRAPHENE
VACANCIES
POINTS
GAS
Кл.слова (ненормированные):
Bigraphene
--
Spintronics
--
Transition metal
--
Adsorption
--
Migration
Аннотация:
First-row transition metal atoms adsorption on bigraphene monovacancy was studied within the framework of DFT in periodic boundary conditions. Electronic and magnetic properties of composites were analyzed and their potential utilization in spintronics was discussed. Barriers of metal atoms migration from bigraphene surface to the interlayer space through the vacancy were estimated in order to consider both thermodynamic and kinetic aspects of composites experimental preparation. Formation of metal atoms inner-sorbed on bigraphene was found to demand harsh synthesis conditions; whereas outer-sorbed composites demonstrate significantly higher degree of spin polarization which makes them perspective for usage in spintronic devices. © 2015 Elsevier B.V.
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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea
Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nikolaeva, K. M.; Mikhaleva, N. S.; Kovaleva, E. A.; Kuklin, A. V.; Куклин, Артем Валентинович; Fedorov, A. S.; Федоров, Александр Семенович
}
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