Библиотека института физики им. Л.В. Киренского СО РАН

Главная

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

в найденном

Найдено в других БД:

Каталог книг и брошюр библиотеки ИФ СО РАН (7)

Каталог журналов библиотеки ИФ СО РАН (1)

Формат представления найденных документов:
полный	информационный	краткий

Отсортировать найденные документы по:
автору	заглавию	году издания	типу документа

Поисковый запрос: (<.>K=Calculations<.>)

Общее количество найденных документов : 123
Показаны документы с 1 по 10

1-10 11-20 21-30 31-40 41-50 51-60

ZEIN, N. E.
ABINITIO CALCULATIONS OF PHONON FREQUENCIES AND DIELECTRIC-CONSTANTS IN A(4)B(6) COMPOUNDS / N. E. ZEIN, V. I. ZINENKO, A. S. FEDOROV // Phys. Lett. A. - 1992. - Vol. 164, Is. 1. - P. 115-119, DOI 10.1016/0375-9601(92)90916-A. - Cited References: 20 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary
Рубрики:
IV-VI COMPOUNDS
CRYSTAL-STRUCTURE
Аннотация: The transverse and longitudinal optical frequencies at q = 0, the dielectric constant and the effective charges are calculated for the A4B6 type family of the semiconducting compounds GeTe, SnTe and PdTe. The calculations are performed in the framework of the density functional method with the use of the norm-conserving "first-principles" pseudopotentials. The estimated ferroelectric phase transition temperatures and a number of other calculated quantities turned out to be in good agreement with the experimental data. The variations of the electronic structure in the row PbTe-GeTe, which promote the ferroelectric phase transition for GeTe, are discussed.

WOS
Держатели документа:
LV KIRENSKY PHYS INST,KRASNOYARSK 660036,USSR
ИФ СО РАН

Доп.точки доступа:
ZINENKO, V. I.; Зиненко, Виктор Иванович; FEDOROV, A. S.; Федоров, Александр Семенович
}
Найти похожие

OVCHINNIKOV, S. G.
THE INFLUENCE OF THE ANTIFERROMAGNETISM ON THE ELECTRONIC-STRUCTURE OF LA2CUO4 / S. . OVCHINNIKOV // J. Supercond. - 1995. - Vol. 8: University-of-Miami Workshop on High-Temperature Superconductivity - Physical Properties and Mechanisms (JAN 05-11, 1995, CORAL GABLES, FL), Is. 5. - P. 675-676, DOI 10.1007/BF00727473. - Cited References: 15 . - ISSN 0896-1107

РУБ Physics, Applied + Physics, Condensed Matter
Рубрики:
OXIDES
MODEL
Кл.слова (ненормированные):
ELECTRON CORRELATIONS -- ELECTRON STRUCTURE -- SPIN FLUCTUATIONS -- Electron correlations -- electron structure -- spin fluctuations -- Antiferromagnetism -- Band structure -- Calculations -- Correlation theory -- Electrons -- Lanthanum compounds -- Paramagnetism -- Perturbation techniques -- Antiferromagnetic phase -- Electron correlations -- Intercluster interactions -- Spin fluctuations -- Electronic structure
Аннотация: The quasiparticle approach for electronic structure calculations considering strong electron correlations is given. The exact diagonalization of a multiband Hubbard Hamiltonian for a small cluster is combined with perturbation theory for intercluster hopping. The band structure of paramagnetic and antiferromagnetic La2CuO4 are discussed.

WOS,
Scopus
Держатели документа:
L.V.Kirensky Institute of Physics, Krasnoyarsk, 660036, Russian Federation
}
Найти похожие

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
}
Найти похожие

Fedorov, A. S.
Employment of curvilinear coordinates in ab initio calculations of insulators using pseudopotentials / A. S. Fedorov // Phys. Solid State. - 1999. - Vol. 41, Is. 2. - P. 213-218, DOI 10.1134/1.1131090. - Cited References: 17 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE CALCULATIONS
   ALKALINE-EARTH OXIDES
   HIGH-PRESSURE
   FORMALISM
   SOLIDS
Аннотация: The standard ab initio scheme for calculating the structure of crystals using nonlocal pseudopotentials is modified for use in curvilinear coordinates. A method for solving the Poisson equation for the Coulomb potential in a curved space in the k representation is found. It is shown in the example of calculations for crystals of insulators having an NaCl structure that the employment of a curved space permits a very significant decrease in the required size of the basis set. (C) 1999 American Institute of Physics. [S1063-7834(99)01102-8].

WOS,
Scopus,
Читать в сети ИФ
Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Федоров, Александр Семенович
}
Найти похожие

Are there two types of f-electrons in Pr-metal? / U. . Lundin [et al.] // Physica B. - 1999. - Vol. 259-61. - P. 231-232, DOI 10.1016/S0921-4526(98)00790-X. - Cited References: 1 . - ISSN 0921-4526

РУБ Physics, Condensed Matter
Рубрики:

Кл.слова (ненормированные):
band calculations -- Hubbard model -- f-electrons
Аннотация: We show that in order to properly describe the bonding properties of strongly correlated systems, here demonstrated for praseodymium metal, it is necessary to split the f-electron system into two parts. Using perturbation theory from the atomic limit we show that LDA-based calculations with f-electrons in the core can be considered as the limit of an infinite Hubbard U. Then, the correction to the total energy proportional to 1/U makes the upper f(2)-->f(3) intra-atomic transitions (IT) important. Mixing interaction and f-f-hopping delocalize these IT and some of them become populated. These IT give an additional contribution to the cohesive energy. This gain in energy is the reason for the separation of the f-electron system into localized (with reduced spectral weight) and delocalized ones. (C) 1999 Elsevier Science B.V. All rights reserved.

WOS,
Scopus,
Читать в сети ИФ
Держатели документа:
Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Condensed Matter Theory Group, Department of Physics, University of Uppsala, P.O. Box 530, 751 21 Uppsala, Sweden
Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Lundin, U.; Sandalov, I.; Eriksson, O.; Johansson, B.; International Conference on Strongly Correlated Electron Systems(1998 ; JUL 15-18 ; Paris, France)
}
Найти похожие

Sorokin, B. P.
Influence of non-homogeneous uniaxial pressure on the propagation of bulk acoustic waves in crystals / B. P. Sorokin, A. N. Marushyak, K. S. Aleksandrov // Proc Annu IEEE Int Freq Control Symp. - 2000. - P. 404-409 . - ISBN 0161-6404
Кл.слова (ненормированные):
Acoustic bulk wave devices -- Calculations -- Crystal defects -- Crystal symmetry -- Functions -- Pressure effects -- Tensors -- Cubic crystal -- Green-Christoffel equation -- Uniaxial mechanical pressure -- Acoustic wave propagation
Аннотация: The development of the theory of propagation small amplitude bulk acoustic waves in crystals under the uniaxial mechanical pressure has made by taking into account the condition of non-homogeneous deformation of crystal sample. It has been shown that the path of bulk acoustic waves will be function of a kind non-homogeneous deformation. As an example the calculation for some crystal directions of cubic crystal Bi12GeO20 (23 point symmetry) has made.

Scopus

Доп.точки доступа:
Marushyak, A. N.; Aleksandrov, K. S.; Александров, Кирилл Сергеевич; IEEE Annual frequency control symposium(54 ; 2000 ; Jun. ; 7-9 ; Kansas)
}
Найти похожие

Varganov, S. A.
Ab initio calculations of endo- and exohedral C-60 fullerene complexes with Li+ ion and the endohedral C-60 fullerene complex with Li-2 dimer / S. A. Varganov, P. V. Avramov, S. G. Ovchinnikov // Phys. Solid State. - 2000. - Vol. 42, Is. 2. - P. 388-392, DOI 10.1134/1.1131218. - Cited References: 16 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE
ENERGIES
C60
Аннотация: The results of ab initio Hartree-Fock calculations of endo- and exohedral C-60 fullerene complexes with the Li+ ion and Li-2 dimer are presented. The coordination of the Li+ ion and the Li-2 dimer in the endohedral complexes and the coordination of Li+ ion in the exohedral complex of C-60 fullerene are determined by the geometry optimization using the 3-21G basis set. In the endohedral Li+C60 complex, the Li+ ion is displaced from the center of the C-60 cage to the centers of carbon hexa- and pentagons by 0.12 nm. In the Li-2 dimer encapsulated inside the C-60 cage, the distance between the lithium atoms is 0.02 nm longer than that in the free molecule. The calculated total and partial one-electron densities of states of C-60 fullerene are in good agreement with the experimental photoelectron and X-ray emission spectra. Analysis of one-electron density of states of the endohedral Li+@C-60 complex indicates an ionic bonding between the Li atoms and the C-60 fullerene. In the Li+C60 and Li+@C-60 complexes, there is a strong electrostatic interaction between the Li+ ion and the fullerene. (C) 2000 MAIK "Nauka/Interperiodica".

WOS,
Читать в сети ИФ
Держатели документа:
Russian Acad Sci, Kirenskii Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Siberian Aerosp Acad, Krasnoyarsk 660014, Russia
ИФ СО РАН

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
Найти похожие

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

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

10.

Churilov, G. N.
Fullerene C-60 formation in partially ionized carbon vapor / G. N. Churilov, A. S. Fedorov, P. V. Novikov // JETP Letters. - 2002. - Vol. 76, Is. 8. - P. 522-526, DOI 10.1134/1.1533779. - Cited References: 15 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
TOTAL-ENERGY CALCULATIONS
   WAVE BASIS-SET
   CLUSTERS
   GROWTH
Аннотация: The assembling rate of a fullerene C-60 molecule has been theoretically studied as a function of electron concentration and temperature in partially ionized carbon vapor. For C-60 formation via one or two intermediate stages of cluster collisions, it has been shown that there is a region of plasma parameters (the temperature and electron concentration) in which fullerene C-60 is formed more efficiently. The C-60 formation rate versus temperature and electron concentration relationships have been found to correlate with the trends in the collision cross-section of carbon clusters as functions of these parameters. (C) 2002 MAIK "Nauka/Interperiodica".

WOS,
Scopus,
Читать в сети ИФ
Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Novikov, P. V.; Чурилов, Григорий Николаевич
}
Найти похожие