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Общее количество найденных документов : 127
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1.
Инвентарный номер: нет.
   
   X 10


   
    X-ray photoelectron spectra in TiC–NbC solid solutions / V. M. Cherkashenko, A. V. Ezhov, S. Z. Nazarova, E. Z. Kurmaev, M. Neumann // Journal of Structural Chemistry. - 2001. - Vol. 42, № 3. - P394-397 : il. - Bibliogr. : p. 397 (7 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД ТИТАНА -- ТВЕРДЫЕ РАСТВОРЫ -- КАРБИД НИОБИЯ
Аннотация: The inner-level and valence-band X-ray photoelectron spectra of TiC–NbC solid solutions have been studied. The TiLalfa, NbLbeta2,15, and CKalfa X-ray emission spectra and the valence-band photoelectron spectra were fitted to a single energy scale relative to the Fermi level, and the results of the fitting are analyzed. It is shown that formation of the electronic structure of these mixed carbides is strongly affected by the variation of the lattice parameters and also by the mutual effects of the Ti and Nb atoms on charge redistribution between them

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2.
Инвентарный номер: нет.
   
   N 32


    Nazarova, S. Z.
    Magnetic susceptibility as a method of investigation of short-range ordering in highly nonstoichiometric carbides / S. Z. Nazarova, A. I. Gusev // Journal of Structural Chemistry. - 2001. - Vol. 42, № 3. - P470-484 : il. - Bibliogr. : p. 484 (61 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МАГНИТНАЯ ВОСПРИИМЧИВОСТЬ -- НЕСТЕХИОМЕТРИЯ -- КАРБИДЫ
Аннотация: This paper reviews the results of magnetic susceptibility studies on ordered and disordered Group IV and V transition metal carbides. It is shown that the variations of susceptibility resulting from deviations from stoichiometry are associated with the electronic spectrum features of these compounds. Using magnetic susceptibility as a tool for structural order–disorder transition analysis is discussed. The lower susceptibility of the nonstoichiometric carbides is due to short-range ordering, changing the contribution of orbital paramagnetism. The long- and short-range order parameters have been estimated for NbCy, TaCy, TiCy, and HfCy based on the experimental susceptibility data

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3.
Инвентарный номер: нет.
   
   Z 18


    Zainullina, V. M.
    Quantum-chemical calculation of the electronic structure and ionic conductivity of lead hexaferrite with a magnetoplumbite structure / V. M. Zainullina, V. P. Zhukov, V. M. Zhukovskii // Journal of Structural Chemistry. - 2001. - Vol. 42, № 5. - P705-710 : il. - Bibliogr. : p. 710 (18 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КВАНТОВО-ХИМИЧЕСКИЕ РАСЧЕТЫ -- ГЕКСАФЕРРИТ СВИНЦА -- ИОННАЯ ПРОВОДИМОСТЬ
Аннотация: The ab initio linear muffin-tin orbital method in a tight binding approximation (LMTO-TB) and semiempirical extended Hückel theory (EHT) were used to study the electronic structure, chemical binding, and ion conductivity of hexaferrite PbFe12O19. The analysis of chemical bonds showed that Fe–O interactions play the dominant role in the chemical bonding in hexagonal ferrites, the covalent component of the Pb–O bond being insignificant. The metallic Fe–Fe bonds have been found. The predicted increased mobility of Pb2+ ions in the structure of magnetoplumbite agrees well with the experimental parameters of lead diffusion and ion–electron conductivity in PbFe12O19. The mechanism of migration of lead ions in the structure of the hexaferrite is discussed

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4.
Инвентарный номер: нет.
   
   E 43


   
    Electronic structure and chemical bonding of delta-Bi203 / N. I. Medvedeva, V. P. Zhukov, D. L. Novikov, V. A. Gubanov // Journal of Structural Chemistry. - 1996. - Vol. 37, № 1. - P41-50 : il. - Bibliogr. : p. 49-50 (21 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИД ВИСМУТА -- ФЛЮОРИТОПОДОБНАЯ СТРУКТУРА -- ЛМТО МЕТОД
Аннотация: The band structure of the fluorite-type 6-Bi203 was calculated by the linear LMTO methods in the approximation of overlapping atomic spheres using the basis set of orthogonal orbitals (LMTO-ASA) and by the full-potential LMTO method (LMTO-FP) for two vacancy orientations over a wide range of oxygen concentrations. The calculated parameters of chemical bonds - the binding energy Ebin and the pressure of the electron-nuclear system - show that the most stable compound is that with two vacancies per unit cell, oriented predominantly along the (111) direction. The hybrid Bi-O bonds are weak, and mostly the Bi-Bi bonds are responsible for the structural stabilization of c5-Bi203 . The mechanism of the formation of a semiconductor gap in the band structure of 6-Bi203 is discussed

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5.
Инвентарный номер: нет.
   
   H 99


   
    Hyperfine interactions in type beta NaxV205 / N. A. Zhuravlev, A. V. Dmitriev, A. A. Lakhtin, A. G. Maksimov, V. L. Volkov, R. N. Pletnev // Journal of Structural Chemistry. - 1990. - V. 31, № 6. - P899-903 : il. - Bibliogr. : p. 903 (11 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИДНЫЕ ВАНАДИЕВЫЕ БРОНЗЫ -- ЯМР
Аннотация: In the frequency interval 3.9-20 MHz, we have obtained the 23Na and 51V NMR spectra for single crystals of NaxV205 (x = 0.22; 0.27; 0.33). We have shown that the magnetic properties of the given compounds are sufficiently correctly described in the delocalized electron approximation. On the basis of comparison of the experimental parameters of the electric field gradients and the values of the gradients obtained as a result of calculations of the electronic structure, we have established that the Fermi level is formed by the 3d states of electrons at the V I and V 3 positions

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6.
Инвентарный номер: нет.
   
   N 72


   
    NMR and structural features of H2V12031_y*nH20 / A. V. Dmitriev, T. A. Denisova, S. G. Arsenov, V. L. Volkov // Journal of Structural Chemistry. - 1992. - Vol. 33, № 3. - P392-396 : il. - Bibliogr. : p. 396 (8 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КСЕРОГЕЛИ -- ПОЛИВАНАДИЕВАЯ КИСЛОТА -- ЯМР -- ПЛЕНКИ
Аннотация: In H2VI2031-y.nH20 films with different degrees of hydration, parameters of hyperfine interaction on SlY nuclei have been determined. It has been established that the of axial symmetry plane of the tensor of magnetic interactions coincides with the plane of the film. For a completely dehydrated specimen, values have been found for the most probable direction (40 ~ from the plane of the film) and magnitude of the electric field gradient (EFG) on SiV nuclei (eq-Q/h = 0.2333 MHz). Analysis of the angular dependence of the width of the satellites has shown the presence of disorientation of the principal direction of the EFG with a width of distribution about 50 ~ in the plane of the film. In view of the absence of satellites and the presence of an angular dependence of the central transition of the 51V NMR spectra of the hydrated specimens, it can be stated that the interaction of the V-O layer with water molecules leads to an increase of disorientation in the plane of the film. The change in magnetic shifts is discussed, and it is concluded that there is a nonuniform change of population of the conduction band upon dehydration

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7.
Инвентарный номер: нет.
   
   Y 95


    Yurieva, E. I.
    Effect of oxygen deficit on the state of iron atoms and 57Fe Mossbauer spectral parameters in YBa2(Cul-xFex)306.0 by the results of Xalfa-DV calculations / E. I. Yurieva, V. P. Zhukov, V. A. Gubanov // Journal of Structural Chemistry. - 1993. - Vol. 34, № 4. - P552-556 : il. - Bibliogr. : p. 556 (5 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЖЕЛЕЗО -- МЕТОД ДИСКРЕТНОГО ВАРЬИРОВАНИЯ -- КЛАСТЕРЫ -- КЕРАМИКА ИТТРИЕВО-БАРИЕВАЯ
Аннотация: The electronic structure of the clusters [FemOn] m-zn, which model local structure defects arising in doping the tetragonal phase of yttrium-barium ceramics with iron atoms, has been calculated using the Xa-discrete variation (DV) method. According to the results of calculations of the hyperfine magnetic field and the quadrupole splitting of 57Fe MOssbauer spectra in YBa2(Cul-xFex)306.0, the gamma resonance (GR) doublet with quadrupole splitting [A [ ~ 2 mm/s is most likely attn'butable to the Fe atoms localized in the Cu(1) position and having the valence 2 + and a dumbbell configuration of the nearest environment cluster

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8.
Инвентарный номер: нет.
   
   C 91


   
    Crystal structures of double vanadates LiCoVO4 and Li0:5Co1:25VO4 / O. N. Leonidova, V. I. Voronin, I. A. Leonidov, R. F. Samigullina, B. V. Slobodin // Journal of Structural Chemistry. - 2003. - Vol. 44, № 2. - P243-247 : il. - Bibliogr. : p. 247 (9 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ВАНАДАТЫ -- ШПИНЕЛИ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- ЛИТИЙ
Аннотация: The crystal structures of vanadates Li1-2xCo1+xVO4 with x = 0 and 0:25 have been studied by a full pattern analysis. It has been shown that in cubic spinel LiCoVO4 (space group Fd3m), the 8a tetrahedral sites contain a majority of vanadium and a small amount of lithium; all cobalt, lithium, and a small amount of vanadium occupy the 16d octahedral sites. Li0.5Co1.25VO4 crystals belong to the rhombic system (Imma space group) with unit cell parameters a = 5:939(1) A, b = 5:810(1) A, and c = 8:303(1) A. On substitution of lithium by cobalt according to the scheme 2Li+ -> Co2+ + , half of the lithium and 70% of the vacancies formed are in the 4a octahedral sites, and one-third of lithium and most of cobalt occupy the 4d octahedral sites. The 4e tetrahedral sites are completely occupied by vanadium and lithium in a ratio of 0:92=0:08. The interatomic distances in LiCoVO4 and Li0.5Co1.25VO4 are calculated, and the sizes of lithium ion transport channels are evaluated

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9.
Инвентарный номер: нет.
   
   B 78


    Borukhovich, A. S.
    Spin-Polarized Transport and Submillimetric Microwave Spectroscopy of Solids / A. S. Borukhovich, N. A. Viglin, V. V. Osipov // Physics of the Solid State. - 2002. - Vol. 44, № 5. - P938-945 : il. - Bibliogr. : p. 945 (27 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФЕРРОМАГНЕТИКИ -- ПОЛУПРОВОДНИКИ
Аннотация: The problem of spin transport (spin transfer and localization in space by charge carriers) is considered from the standpoint of implementing this phenomenon in microelectronic devices based on novel physical principles. Experimental data are presented to confirm the possibility of creating extremely-high-frequency solid state microelectronic devices, operating in the millimetric and submillimetric wavelength range, which can be used as the main elements for spin informatics. These devices can be based on ferromagnetic semiconductor–nonmagnetic semiconductor junctions, the output parameters of which are controlled both by the transport current and by an external magnetic field

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10.
Инвентарный номер: нет.
   
   S 12


    Sadovnikov, S. I.
    Simulation of Pair and Three-Particle Correlations in a Binary Solid Solution with a Hexagonal Lattice / S. I. Sadovnikov, A. A. Rempel // Physics of the Solid State. - 2008. - Vol. 50, № 6. - P1131-1136 : il. - Bibliogr. : p. 1136 (12 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ГЕКСАГОНАЛЬНАЯ РЕШЕТКА -- ТВЕРДЫЕ РАСТВОРЫ -- АТОМНАЯ СТРУКТУРА
Аннотация: The correlations revealed in an AyB1 –y disordered solid solution in which atoms occupy sites in the planar hexagonal lattice are investigated. It is demonstrated that pair correlations in the first coordination shell necessarily result in the appearance of pair correlations in the second and subsequent coordination shells. These induced pair correlations decay to the tenth coordination shell. The atomic ordering in solid solutions of all compositions is studied using the computer simulation. It is shown that, within the limits of computational error, the functional dependence between the pair correlation parameter of the first coordination shell and the parameters of the induced pair correlations in the second to ninth coordination shells is described by a third-degree polynomial. The results of the computer simulation of three-particle correlations are in agreement with the analytical solution for the corresponding correlations in the first coordination shell of the hexagonal lattice

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