Главная
Авторизация
Фамилия
Пароль
Регистрация
Библиотека института физики им. Л.В. Киренского СО РАН
Базы данных
Труды сотрудников ИФ СО РАН - результаты поиска
Вид поиска
Каталог книг и брошюр библиотеки ИФ СО РАН
Каталог журналов библиотеки ИФ СО РАН
Труды сотрудников ИФ СО РАН
Область поиска
Ключевые слова
Автор
Заглавие
Год издания
Место работы автора
в найденном
Найдено в других БД:
Каталог книг и брошюр библиотеки ИФ СО РАН (7)
Формат представления найденных документов:
полный
информационный
краткий
Отсортировать найденные документы по:
автору
заглавию
году издания
типу документа
Поисковый запрос:
(<.>K=density<.>)
Общее количество найденных документов
:
202
Показаны документы
с 1 по 20
1.
NMR DETERMINATION OF
THE SOLITON
DENSITY
IN INCOMMENSURATE SYSTEMS / R. . BLINC [et al.]> // JOURNAL OF PHYSICS C-SOLID STATE PHYSICS. - 1986. -
Vol. 19
,
Is. 18
. - P. 3421-3432,
DOI
10.1088/0022-3719/19/18/014. - Cited References: 34 . - ISSN 0022-3719
РУБ
Physics, Condensed Matter
WOS
,
Scopus
Держатели документа:
LV KIRENSKII PHYS INST,KRASNOYARSK,USSR
NUCL RES CTR DEMOKRITOS,ATHENS,GREECE
ИФ СО РАН
Department of Physics, J Stefan Institute, E Kardelj University of Ljubljana, Ljubljana, Slovenia
L V Kirenski Institute of Physics, Krasnoyarsk, Russian Federation
Nuclear Research Centre, Demokritos, Athens, Greece
Доп.точки доступа:
BLINC, R.; RUTAR, V.; TOPIC, B.; ZUMER, S.; SELIGER, J.; ALEKSANDROVA, I. P.; Александрова, Инга Петровна; MILIA, F.
}
Найти похожие
2.
Gavrichkov, V. A.
DENSITY
OF STATES AND ABSORPTION-SPECTRUM OF THE FERROMAGNETIC SEMICONDUCTOR HGCR2SE4 / V. A. GAVRICHKOV, M. S. ERUKHIMOV, S. G. OVCHINNIKOV> // Fiz. Tverd. Tela. - 1987. -
Vol. 29
,
Is. 2
. - P. 527-529. - Cited References: 7 . - ISSN 0367-3294
РУБ
Physics, Condensed Matter
WOS
Доп.точки доступа:
ERUKHIMOV, M. S.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Гавричков, Владимир Александрович
}
Найти похожие
3.
Atom-
density
distribution in
a metal vapor cell studied by 3rd-harmonic generation / M. K. Kodirov [et al.]> // Appl. Phys. B. - 1988. -
Vol. 45
,
Is. 1
. - P. 47-52,
DOI
10.1007/BF00692341. - Cited References: 20 . - ISSN 0721-7269
РУБ
Physics, Applied
Кл.слова (ненормированные):
42.65
--
42.80
--
CESIUM AND ALLOYS - Applications
--
LIGHT - Nonlinear Optical Effects
--
SPECTROSCOPY - Measurements
--
ATOM-
DENSITY
DISTRIBUTION
--
CESIUM VAPORS
--
METAL VAPOR CELL
--
THIRD-HARMONIC GENERATION
--
VAPORS
WOS
,
Scopus
Держатели документа:
USSR Academy of Sciences, Siberian Branch, L. V. Kirensky Institute of Physics, Krasnoyarsk, SU-66036, Russia
Доп.точки доступа:
Kodirov, M. K.; Popov, A. K.; Попов, Александр Кузьмич; Slabko, V. V.; Слабко, Виталий Васильевич; Yakhnin, V. Z.
}
Найти похожие
4.
Gavrichkov, V. A.
DENSITY
OF STATES AND LIGHT-ABSORPTION IN THE FERROMAGNETIC SEMICONDUCTOR CDCR2S4 / V. A. GAVRICHKOV, M. S. ERUKHIMOV, S. G. OVCHINNIKOV> // Fiz. Tverd. Tela. - 1990. -
Vol. 32
,
Is. 10
. - P. 2931-2932. - Cited References: 2 . - ISSN 0367-3294
РУБ
Physics, Condensed Matter
WOS
Доп.точки доступа:
ERUKHIMOV, M. S.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Гавричков, Владимир Александрович
}
Найти похожие
5.
OVCHINNIKOV, S. G.
CHANGE OF THE
DENSITY
OF STATES WITH HOLE DOPING IN CUO2 LAYERS / S. G. OVCHINNIKOV> // Zhurnal Eksperimentalnoi Teor. Fiz. - 1993. -
Vol. 103
,
Is. 4
. - P. 1404-1410. - Cited References: 7 . - ISSN 0044-4510
РУБ
Physics, Multidisciplinary
Аннотация:
By means of the exact diagonalization of the many-electron hamiltonian the single-particle
density
of states is calculated for CuO4 cluster. For undoped case there is a dielectric gap in which new states arise with hole doping. The concentration dependence of the Fermi level is found and the critical concentration of the insulator-metal Anderson transition is evaluated.
WOS
}
Найти похожие
6.
OVCHINNIKOV, S. G.
DENSITY
OF SINGLE-PARTICLE STATES IN STRONGLY CORRELATED ELECTRON-SYSTEMS IN COPPER OXIDES / S. G. OVCHINNIKOV> // Zhurnal Eksperimentalnoi Teor. Fiz. - 1993. -
Vol. 104
,
Is. 5
. - P. 3719-3734. - Cited References: 24 . - ISSN 0044-4510
РУБ
Physics, Multidisciplinary
Рубрики:
DYNAMIC PROPERTIES
BAND
SPECTRA
MODEL
WOS
}
Найти похожие
7.
Ovchinnikov, S. G.
Density
of hole-doped states in strongly correlated electron-systems of copper oxides / S. G. Ovchinnikov> // Phys. Rev. B. - 1994. -
Vol. 49
,
Is. 14
. - P. 9891-9897,
DOI
10.1103/PhysRevB.49.9891. - Cited References: 34 . - ISSN 0163-1829
РУБ
Physics, Condensed Matter
Рубрики:
DYNAMIC PROPERTIES
SUPERCONDUCTIVITY
GAP
LA2CUO4
BI2SR2CACU2O8
PHOTOEMISSION
SPECTROSCOPY
SPECTRA
MODEL
BAND
Аннотация:
A generalized tight-binding method to calculate quasiparticle band structure and
density
of states in strongly correlated systems is presented. The band structures of undoped and weakly hole-doped CuO2 layer are calculated. The insulator gap has a charge transfer nature with a minor contribution from a Cu-O Coulomb interaction. Doping results in the appearance of an in-gap state with a simultaneous decrease of the
density
of states at the band edges in agreement with small cluster results and experimental data.
WOS
,
Scopus
Держатели документа:
L. V. Kyrensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Доп.точки доступа:
Овчинников, Сергей Геннадьевич
}
Найти похожие
8.
ZINENKO, V. I.
CALCULATION OF LONG-WAVELENGTH PHONON FREQUENCIES, OF DIELECTRIC PERMITTIVITY, AND B1-B2 PHASE-TRANSITIONS IN ALKALI-METAL HYDRIDES BY THE
DENSITY
-FUNCTIONAL TECHNIQUE / V. I. ZINENKO, A. S. FEDOROV> // Fiz. Tverd. Tela. - 1994. -
Vol. 36
,
Is. 5
. - P. 1357-1365. - Cited References: 17 . - ISSN 0367-3294
РУБ
Physics, Condensed Matter
Рубрики:
PRESSURE
ENERGY
WOS
Доп.точки доступа:
FEDOROV, A. S.
}
Найти похожие
9.
The comparative-analysis of
some low-frequency vibrational-state
density
models of the amorphous materials - applied to the as2s3 glass / A. Feher [et al.]> //
Physica B. - 1994. -
Vol. 194
. - P. 395-396,
DOI
10.1016/0921-4526(94)90527-4. - Cited References: 6 . - ISSN 0921-4526
РУБ
Physics, Condensed Matter
Рубрики:
SPECTRUM
Аннотация:
The specific heat from 3K to 15K and the Raman spectra were measured on the As2S3 glass. The specific heat data were fitted using two different models of the vibrational state
density
, i.e. the phonon-fraction model and the model of lognormal distribution of frequencies. We have shown that the excess vibrational state
density
which governs the specific heat behaviour gives only a little contribution to the intensity of Raman scattering in the boson peak region.
WOS
Держатели документа:
UNIV UZHGOROD,DEPT PHYS SEMICOND,UZHGOROD 294000,UKRAINE
LV KIRENSKII INST PHYS,KRASNOYARSK 660036,RUSSIA
ИФ СО РАН
Доп.точки доступа:
Feher, A.; Yyurkin, I. M.; Deich, L. I.; Orendac, M.; Turyanitsa, I. D.; International Conference on Low Temperature Physics(20 ; 1993 ; Aug. 04-11 ; Eugene, OR)
}
Найти похожие
10.
Ovchinnikov, S. G.
Modification of magnetic and superconducting properties of layered cuprates due to copper substitution for zinc and nickel / S. G. Ovchinnikov> // Fiz. Tverd. Tela. - 1995. -
Vol. 37
,
Is. 12
. - P. 3645-3654. - Cited References: 28 . - ISSN 0367-3294
РУБ
Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE
LA2CUO4
LA2-XSRXCUO4
EXCITATIONS
DENSITY
PLANE
NI
WOS
}
Найти похожие
11.
Study of electroconductivity
in cobalt nanocrystalline films / G. I. Frolov [и др.]> // Fiz. Tverd. Tela. - 1996. -
Vol. 38
,
Is. 4
. - P. 1208-1213. - Cited References: 13 . - ISSN 0367-3294
РУБ
Physics, Condensed Matter
Рубрики:
METAL-FILMS
RESISTIVITY
CONDUCTION
ELECTRONS
DENSITY
WOS
Доп.точки доступа:
Frolov, G. I.; Zhigalov, V. S.; Polskii, A. I.; Pozdnyakov, V. G.
}
Найти похожие
12.
Low-temperature electrical properties
of Me(x)V(1-x)S / G. A. Petrakovskii [и др.]> // Fiz. Tverd. Tela. - 1996. -
Vol. 38
,
Is. 4
. - P. 1012-1016. - Cited References: 9 . - ISSN 0367-3294
РУБ
Physics, Condensed Matter
Рубрики:
DENSITY
WAVES
WOS
Держатели документа:
LV KIRENSKII INST PHYS,KRASNOYARSK 660036,RUSSIA
KRASNOYARSK MIN TECHNOL INST,KRASNOYARSK 660036,RUSSIA
ИФ СО РАН
Доп.точки доступа:
Petrakovskii, G. A.; Loseva, G. V.; Mukoed, G. M.; Kiselev, N. I.; Baranov, A. V.
}
Найти похожие
13.
Critical currents in
bulk Y3/4Lu1/4Ba2Cu3O7 + BaPbO3 composites / M. I. Petrov [et al.]> // Physics Letters, Section A: General, Atomic and Solid State Physics. - 1997. -
Vol. 237
,
Is. 1-2
. - P. 85-89
Рубрики:
HIGH-TC-SUPERCONDUCTORS
WEAK LINKS
JUNCTIONS
Кл.слова (ненормированные):
Bulk composites
--
Critical current
density
--
Network of weak S-N-S links
--
YBaCuO + BaPbO3
--
YBaCuO+BaPbO3 bulk composites
--
network of weak S-N-S links
--
critical current
density
Аннотация:
Bulk composites Y3/4Lu1/4Ba2Cu3O7 + BaPbO3 with BaPbO3 volume content of 0-60% have been prepared. Temperature dependences of resistance and critical current
density
Jc(T) are presented. The best agreement of experimental Jc(T) with theory has been reached for the Gunsenheimer-Schussler-Kummel consideration of superconductor-normal metal-superconductor (S-N-S) junctions in the "clean" limit. В© 1997 Elsevier Science B.V.
Scopus
,
WOS
Доп.точки доступа:
Петров, Михаил Иванович; Petrov, M. I.; Balaev, D. A.; Балаев, Дмитрий Александрович; Ospishchev, S. V.; Оспищев С. В.; Шайхутдинов, Кирилл Александрович; Shaikhutdinov, K. A.; Khrustalev, B. P.; Хрусталев, Борис Петрович; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
}
Найти похожие
14.
Transport properties of
composites high temperature superconductor + semiconductor with different carrier concentration / M. I. Petrov [et al.]> // Physica C-Superconductivity and its Applications. - 1997. -
Vol. 282
,
Is. PART 4
. - P. 2449-2450 . - ISSN 0921-4534
Кл.слова (ненормированные):
Carrier concentration
--
Critical current
density
(superconductivity)
--
High temperature superconductors
--
Semiconductor materials
--
Thermal effects
--
Transport properties
--
Superconductor semiconductor superconductor junctions
--
Composite materials
Аннотация:
Composites HTSC + semiconductor with different carrier concentrations were prepared as a model of Josephson type contacts. Experimental temperature dependences of the critical current
density
Jc(T) in the composites are presented. The best congruence of experiment with theory was reached for the Schussler-Kummel consideration of Andreev scattering in S-Sm-S (S-superconductor, Sm-semiconductor) junctions.
Scopus
Доп.точки доступа:
Petrov, M. I.; Петров, Михаил Иванович; Balaev, D. A.; Балаев, Дмитрий Александрович; Shaikhutdinov, K. A.; Шайхутдинов, Кирилл Александрович; Khrustalev, B. P.; Хрусталев, Борис Петрович; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
}
Найти похожие
15.
Critical currents in
bulk Y3/4Lu1/4Ba2Cu3O7+BaPbO3 composites / M. I. Petrov [et al.]> // Phys. Lett. A. - 1997. -
Vol. 237
,
Is. 1-2
. - P. 85-89,
DOI
10.1016/S0375-9601(97)00694-4. - Cited References: 24 . - ISSN 0375-9601
РУБ
Physics, Multidisciplinary
Рубрики:
HIGH-TC-SUPERCONDUCTORS
WEAK LINKS
JUNCTIONS
Кл.слова (ненормированные):
YBaCuO+BaPbO3 bulk composites
--
network of weak S-N-S links
--
critical current
density
Аннотация:
Bulk composites Y3/4Lu1/4Ba2Cu3O7 + BaPbO3 with BaPbO3 volume content of 0-60% have been prepared. Temperature dependences of resistance and critical current
density
J(c)(T) are presented. The best agreement of experimental J(c)(T) with theory has been reached for the Gunsenheimer-Schussler-KUmmel consideration of superconductor-normal metal-superconductor (S-N-S) junctions in the "clean" limit. (C) 1997 Elsevier Science B.V.
WOS
Держатели документа:
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Доп.точки доступа:
Petrov, M. I.; Петров, Михаил Иванович; Balaev, D. A.; Балаев, Дмитрий Александрович; Ospishchev, S. V.; Shaihutdinov, K. A.; Khrustalev, B. P.; Хрусталев, Борис Петрович; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
}
Найти похожие
16.
Gavrichkov, V. A.
Characteristic features of the extrinsic electric resistance in ferromagnets with low carrier
density
/ V. A. Gavrichkov, S. G. Ovchinnikov> // Phys. Solid State. - 1999. -
Vol. 41
,
Is. 1
. - P. 59-66,
DOI
10.1134/1.1130731. - Cited References: 26 . - ISSN 1063-7834
РУБ
Physics, Condensed Matter
Рубрики:
QUANTUM TEMPERATURE OSCILLATIONS
MAGNETIC SEMICONDUCTORS
HGCR2SE4
RESISTIVITY
FILMS
Аннотация:
Switching from simple semiconductors to more complicated chemical compositions, we encounter mainly nonstoichiometric or undoped compounds. Combined with other characteristic features of d(f) compounds, this can lead, together with the ordinary scattering by spin disorder in magnetic semiconductors, to an unusual impurity contribution to the total scattering of carriers even in intrinsic semiconductors. A unique scheme for calculating the energy structure of the conduction-band bottom of a ferromagnetic semiconductor and the temperature and field dependences of the impurity contribution to the resistivity is proposed on the basis of a model Hamiltonian. The computed magnetoresistance ratio is negative and has a maximum near T-c. A qualitative comparison is made between the results and the experimental temperature dependences of the Hall mobility and magnetoresistance ratio in the ternary semiconductor n-HgCr2Se4, which is nonstoichiometric with respect to the chalcogen. To identify previously unobserved temperature oscillations of the resistance, a careful analysis is made of the low-temperature part of the resistance using the relations obtained. (C) 1999 American Institute of Physics. [S1063-7834(99)01701-3].
WOS
,
Scopus
,
Читать в сети ИФ
Публикация на русском языке
Гавричков, Владимир Александрович. Особенности примесного электросопротивления в ферромагнетиках с малой концентрацией носителей [Текст] / В. А. Гавричков, С. Г. Овчинников // Физ. тверд. тела. - С.-Петербург, 1999. - Т. 41 Вып. 1. - С. 68-76
Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Гавричков, Владимир Александрович
}
Найти похожие
17.
Sandalov, I.
From local-
density
approximation to strong electron correlations / I. . Sandalov, B. . Johansson, O. . Eriksson> // Physica B. - 1999. -
Vol. 259-61
: International Conference on Strongly Correlated Electron Systems (SCES 98) (JUL 15-18, 1998, PARIS, FRANCE). - P. 229-230,
DOI
10.1016/S0921-4526(98)00789-3. - Cited References: 4 . - ISSN 0921-4526
РУБ
Physics, Condensed Matter
Рубрики:
Кл.слова (ненормированные):
beyond LDA
--
correlations
--
diagram technique
--
non-orthogonality
Аннотация:
We formulate a regular approach for ab initio calculations of the band structure, ground state properties (T = 0 K) and excitations (T not equal 0) which goes beyond the local-
density
approximation (LDA) for systems with d- and f-electrons. A diagram technique for non-zero temperature both from the itinerant and atomic limits is developed within a non-orthogonal basis which is generated by the calculation in LDA. LDA is taken as a reference point. Local electron correlations are taken into account by exact transformation of total Hamiltonian to many-electron representation. The derived system of equations for Green's functions of coupled conduction and correlated electrons (including angular momenta, etc.) is presented in closed functional form which allows to construct accurately self-consistent approximations. The approach can be used also in particular cases of any non-commutative algebras,like different spin models with strong anisotropy, or models of correlated electrons (Hubbard, Anderson) for multiple on-site orbitals. (C) 1999 Elsevier Science B.V. All rights reserved.
WOS
,
Читать в сети ИФ
Держатели документа:
Univ Uppsala, Inst Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
LV Kirensky Phys Inst, Krasnoyarsk 630036, Russia
ИФ СО РАН
Доп.точки доступа:
Johansson, B.; Eriksson, O.
}
Найти похожие
18.
Evolution of the
band structure of quasiparticles with doping in copper oxides on the basis of a generalized tight-binding method / V. A. Gavrichkov [et al.]> // J. Exp. Theor. Phys. - 2000. -
Vol. 91
,
Is. 2
. - P. 369-383,
DOI
10.1134/1.1311997. - Cited References: 45 . - ISSN 1063-7761
РУБ
Physics, Multidisciplinary
Рубрики:
T-J MODEL
CUPRATE SUPERCONDUCTORS
ELECTRONIC-STRUCTURE
EXCITATIONS
DEPENDENCE
TEMPERATURE
DERIVATION
SR2CUO2CL2
SPECTRUM
DENSITY
Аннотация:
Two methods for stabilizing the two-hole B-3(1g) state as the ground state instead of the Zhang-Rice singlet are determined on the basis of an orthogonal cellular basis for a realistic multiband pd model of a CuO2 layer and the dispersion relations for the valence band top in undoped and doped cases are calculated. In the undoped case, aside from the valence band, qualitatively corresponding to the experimental ARPES data for Sr2CuO2Cl2 and the results obtained on the basis of the t-t'-J model, the calculations give a zero-dispersion virtual level at the valence band top itself. Because of the zero amplitude of transitions forming the virtual level the response corresponding to it is absent in the spectral
density
function. In consequence, the experimental ARPES data do not reproduce its presence in this antiferromagnetic undoped dielectric. A calculation of the doped case showed that the virtual level transforms into an impurity-type band and acquires dispersion on account of the nonzero occupation number of the two-hole states and therefore should be detected in ARPES experiments as a high-energy peak in the spectral
density
. The computed dispersion dependence for the valence band top is identical to the dispersion obtained by the Monte Carlo method, and the ARPES data for optimally doped Bi2Sr2CaCu2O8 + delta samples. The data obtained also make it possible to explain the presence of an energy pseudogap at the symmetric X point of the Brillouin band of HTSC compounds. (C) 2000 MAIK "Nauka/Interperiodica".
WOS
,
Scopus
,
Читать в сети ИФ
Публикация на русском языке
Эволюция зонной структуры квазичастиц с допированием в оксидах меди в рамках обобщенного метода сильной связи [Текст] / В. А. Гавричков [и др.] // Журн. эксперим. и теор. физ. - 2000. - Т. 118 Вып. 2. - С. 422-437
Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Доп.точки доступа:
Gavrichkov, V. A.; Гавричков, Владимир Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Borisov, A. A.; Goryachev, E. G.
}
Найти похожие
19.
Modification of the
standard model for the lanthanides / U. . Lundin [et al.]> // Solid State Commun. - 2000. -
Vol. 115
,
Is. 1
. - P. 7-12,
DOI
10.1016/S0038-1098(00)00126-5. - Cited References: 33 . - ISSN 0038-1098
РУБ
Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE CALCULATIONS
DENSITY
-FUNCTIONAL THEORY
PARTICLE BAND-STRUCTURE
AB-INITIO CALCULATIONS
FERROMAGNETIC NICKEL
COHESIVE PROPERTIES
CRYSTAL-STRUCTURE
MOTT INSULATORS
FERMION SYSTEMS
PR METAL
Кл.слова (ненормированные):
metals
--
electronic band structure
--
Band structure
--
Elastic moduli
--
Kohn-Sham scheme
--
Rare earth elements
Аннотация:
We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy between theory and experiment concerning the ground state properties. Within the picture suggested, part of the upper Hubbard f-band is occupied due to conduction band-f-mixing interaction (that is renormalized due to correlations) and this contributes to the cohesive energy of the crystal. The lower Hubbard band has zero width and describes fermionic excitations in the shell of localized f-s. Fully self-consistent calculations (with respect to both charge
density
and many-electron population numbers of the f-shell) of the equilibrium volume V-0 and the bulk modulus of selected lanthanides have been performed and a good agreement with experiment is obtained. (C) 2000 Elsevier Science Ltd. All rights reserved.
WOS
,
Scopus
,
Читать в сети ИФ
Держатели документа:
Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Condensed Matter Theory Group, Dept. Phys., Univ. Uppsala, B., Uppsala, Sweden
Kirensky Institute of Physics, Russian Academy of Sciences, 660036, Krasnoyarsk, Russian Federation
Доп.точки доступа:
Lundin, U.; Sandalov, I.; Eriksson, O.; Johansson, B.
}
Найти похожие
20.
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.
WOS
,
Scopus
,
Читать в сети ИФ
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.
}
Найти похожие
полный формат
краткий формат
все найденные
отмеченные
кроме отмеченных
Стандартный
Расширенный
Профессиональный
Распределенный
По словарю
ГРНТИ-навигатор
УДК-навигатор
Тематический навигатор
Другие библиотеки
Центральная Научная Библиотека КНЦ СО РАН
Библиотека института биофизики
Библиотека института химии и химический технологии
Библиотека института вычислительного моделирования
Библиотека института леса
Библиотека СФУ
Краевая научная библиотека
© Международная Ассоциация пользователей и разработчиков электронных библиотек и новых информационных технологий
(Ассоциация ЭБНИТ)