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1.
Инвентарный номер: нет.
   
   B 22


   
    Band Structure of the Superconducting MgB2 Compound and Modeling of Related Ternary Systems / N. I. Medvedeva, J. E. Medvedeva, A. L. Ivanovskii, V. G. Zubkov, A. J. Freeman // JETP Letters. - 2001. - Vol. 73, № 7. - P. 336-340 : il. - Bibliogr. : p. 340 (12 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДИБОРИД МАГНИЯ -- СВЕРХПРОВОДИМОСТЬ -- СТРУКТУРА ЭЛЕКТРОННАЯ
Аннотация: Band structure of a novel superconductor—magnesium diboride—is studied by the self-consistent FP-LMTO method. Density of states near the Fermi level of MgB2 and its electronic properties are governed by the metallike boron 2p orbitals in the planar network of boron atoms. The modification of the band structure of MgB2 upon doping the boron (with Be, C, N, and O substitutional impurities) and the magnesium (with Be, Ca, Li, and Na substitutional impurities) sublattices or upon the introduction of structural vacancies (boron nonstoichiomety) is analyzed. The electronic structures of MgB2 and hypothetical CaB2 are also studied as functions of pressure

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2.
Инвентарный номер: нет.
   
   C 51


   
    Chemical Shifts in the X-ray Emission Spectra of MgB2 and Their Correlation with the Electronic Structure [Текст] / N. I. Medvedeva, L. D. Finkelstein, S. N. Shamin, I. I. Lyakhovskaya, E. Z. Kurmaev // Physics of the Solid State . - 2004. - Vol. 46, № 11. - С. 1994-1997. - Библиогр. : с. 1997 (20 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
БОРИД МАГНИЯ -- РЕНТГЕНОВСКАЯ ЭМИССИЯ
Аннотация: The x-ray emission spectra of magnesium diboride MgB2 are measured. It is found that the Mg L2, 3 and B K a emission lines are shifted with respect to the spectra of the pure metals toward the low-energy range. The band calculations of the MgB2 diboride in the framework of the full-potential linearized muffin-tin orbital (LMTO) method demonstrate that the electron populations of the shells in both components of MgB2 are higher than those of pure metals. This increase in the electron populations is associated with the crystal contraction and manifests itself in low-energy shifts of the emission lines

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3.
Инвентарный номер: нет.
   
   E 27


   
    Effect of Chromium on the Electronic Structure and Magnetic Properties of Cementite / N. I. Medvedeva, I. R. Shein, M. A. Konyaeva, A. L. Ivanovskii // The Physics of Metals and Metallography. - 2008. - Vol. 105, № 6. - P568-573 : il. - Bibliogr. : p. 572-573 (24 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ХРОМ -- МАГНИТНЫЕ СВОЙСТВА -- ЦЕМЕНТИТ
Аннотация: Using ab initio methods, the influence of chromium on the electron structure and magnetic properties of cementite Fe3C has been investigated depending on the chromium concentration and the possibility of the formation of a chromium carbide Cr3C has been considered. It has been established that it is the general positions of iron in the lattice of cementite that are most energetically preferable for the substitution by chromium. Chromium leads to a strengthening of interatomic interactions and the change in the sign of the enthalpy of formation in the Fe3 –xCrxC system at x= 1.9. The magnetic moments at the atoms of chromium and iron are oriented antiferromagnetically and the total magnetization of the alloyed system decreases with increasing chromium concentration

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4.
Инвентарный номер: нет.
   
   E 27


   
    Effect of Electron Correlations on the Electronic Structure and Magnetic Properties of the Perovskite-Like High Pressure Phase ErCu3V4O12 / M. V. Petrik, N. I. Medvedeva, N. I. Kadyrova, Yu. G. Zainulin, A. L. Ivanovskii // Physics of the Solid State. - 2010. - vol. 52, № 8. - P1709-1713 : il. - Bibliogr. : p. 1713 (22 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ПЕРОВСКИТЫ -- ЭЛЕКТРОННАЯ КОРРЕЛЯЦИЯ -- СТЕХИОМЕТРИЯ
Аннотация: The electronic structure and magnetic properties of double perovskite ErCu3V4O12 have been investigated in the framework of the projector augmented wave method. It has been shown that the electron correlations play an important role: the calculations in the one electron approximation predict that the ground state of ErCu3V4O12 is a magnetic metallic state, while with the inclusion of electron–electron correlations, it is a ferrimagnetic semimetallic state. It has been found that the magnetic Cu–Cu and V–V couplings are ferromagnetic and that the Cu–V magnetic coupling is antiferromagnetic

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5.
Инвентарный номер: нет.
   
   E 27


   
    Effects of atomic relaxation and the electronic structure of niobium (100) and (110) surfaces [Текст] / K. I. Shein, I. R. Shein, N. I. Medvedeva, E. V. Shalaeva, M. V. Kuznetsov, A. L. Ivanovskii // Fizika Metallov i Metallovedenie. - 2006. - Vol. 102, № 6. - С. 648-654
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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6.
Инвентарный номер: нет.
   
   E 27


   
    Effects of Atomic Relaxation and the Electronic Structure of Niobium (100) and (110) Surfaces / K. I. Shein, I. R. Shein, N. I. Medvedeva, E. V. Shalaeva, M. V. Kuznetsov, A. L. Ivanovskii // The Physics of Metals and Metallography. - 2006. - Vol. 102, № 6. - P604-610 : il. - Bibliogr. : p. 609-610 (19 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НИОБИЙ -- АТОМНАЯ РЕЛАКСАЦИЯ -- АТОМНАЯ СТРУКТУРА -- ПОВЕРХНОСТИ
Аннотация: A comparative analysis of the atomic relaxation and electronic structure of niobium (100) and (110) surfaces has been carried out using the VASP-PAW method. The relaxation-induced changes in interlayer spacings of surface layers demonstrate an oscillating behavior but they substantially differ for the two analyzed surfaces; namely for the (110) surface with the closest atomic packing two outermost surface layers are contracted by 4.3% and the relaxation becomes noticeable for three outer layers, while for the more “open” (100) surface these quantities equal 13.1 and six layers, respectively. An analysis of the layer-by-layer distribution of the densities of states, spatial distribution of the charge density, and densities of states at the Fermi level indicates that the most considerable changes near Fermi level take place for (100) surface

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7.
Инвентарный номер: нет.
   
   E 27


   
    Effects of defects on the vacui/m-ultraviolet parameters of CaF2 / N. I. Medvedeva, V. A. Gubanov, A. I. Likhtenstein, A. F. Golota, M. Ya. Khodos, F. I. Kosintsev // Journal of Structural Chemistry. - 1984. - Vol. 25, № 4. - P649-652 : il. - Bibliogr. : p. 652 (16 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФТОРИД КАЛЬЦИЯ -- МЕТОД РАССЕЯННЫХ ВОЛН

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8.
Инвентарный номер: нет.
   
   E 27


   
    Effects of lattice deffects on the spectral parameters of yttrium and lanthanum fluorides / M. V. Ryzhkov, N. I. Medvedeva, A. F. Golota, M. Ya. Khodos, V. A. Gubanov // Journal of Structural Chemistry. - 1985. - Vol. 26, № 6. - P.898-502 : il. - Bibliogr. : p. 902 (14 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФТОРИД ИТТРИЯ -- ФТОРИД ЛАНТАНА -- МЕТОД ДИСКРЕТНОГО ВАРЬИРОВАНИЯ
Аннотация: The X-alfa discrete-variation method has been used in calculating the electronic structures of clusters simulating the immediate environments of Y and La atoms in solidstate compounds of YF3 and LaF3 defective in fluorine and containing impurity oxygen atoms. The results are compared with the x-ray electron spectra. The effects of the defects on the excitation energies are considered

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9.
Инвентарный номер: нет.
   
   E 43


   
    Electronic band structure of thorium hydrides: ThH2 and Th4H15 [Текст] / I. R. Shein, K. I. Shein, N. I. Medvedeva, A. L. Ivanovskii // Physica B: Condensed Matter (Amsterdam, Netherlands). - 2007. - Vol. 389, № 2. - С. 296-301. - Bibliogr. : p. 300-301 (27 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ГИДРИД ТОРИЯ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ -- ПЛОТНОСТЬ
Аннотация: First principle calculations were performed using full-potential LAPW method with generalized gradient approximation (FLAPWGGA) to understand the electronic properties of thorium hydride Th4H15 and compare with those for alpha-Th and ThH2. The equilibrium geometries, the electronic band structure, the total and partial densities of states for these materials are obtained and analyzed in comparison with the available experimental data. We found that the Th6d and Th5f states give comparable contributions to NðEFÞ in alpha-Th, whereas only one of them, namely the Th6d or Th 5f states determine the largest contribution in ThH2 and Th4H15, respectively. We estimated the average electron–phonon coupling constant l to be 0.38 and concluded that Th4H15 may be considered as a weak coupling superconductor

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10.
Инвентарный номер: нет.
   
   E 43


   
    Electronic Properties of New Ca(AlxSi1 – x)2 and Sr(GaxSi1 – x)2 Superconductors in Crystalline and Nanotubular States / I. R. Shein, V. V. Ivanovskaya, N. I. Medvedeva, A. L. Ivanovskii // JETP Letters. - 2002. - Vol. 76, № 3. - P. 189-193 : il. - Bibliogr. : p. 193 (19 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СВЕРХПРОВОДНИКИ -- НАНОТРУБКИ КАРБОНОВЫЕ -- SrGaSi -- CaAlSi
Аннотация: The band structure of new layered (AlB2 type) Ca(AlxSi1 – x)2 and Sr(GaxSi1 – x)2 superconductors is studied by the first-principle full-potential LMTO method. It has been shown that the superconducting properties of ternary silicides are due to the high density of (Ca,Sr)d states at the Fermi level, whereas the growth of TC in going from Sr(GaxSi1 – x)2 to Ca(AlxSi1 – x)2 is associated with the increase in phonon frequencies due to the decrease in atomic masses. Simulations are performed for the electronic properties of hypothetical (11,11) and (20,0) CaAlSi and SrGaSi nanotubes. In going from the crystalline to the nanotubular state, the silicide systems retain metal-like properties. The template and “film rolling” techniques can be used for obtaining silicide nanotubes

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