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   S 53

    Shein, I. R.
    Electronic band structure and chemical bonding in the new antiperovskites AsNMg3 and SbNMg3 [] / I. R. Shein, A. L. Ivanovskii // Journal of Solid State Chemistry. - 2004. - V. 177, N 1. - С. 61-64. - Bibliogr.: p. 64 (26 ref.) . - ISSN 0022-4596

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
AsNMg3 -- SbNMg3 -- ЭЛЕКТРОННАЯ СТРУКТУРА -- СТРУКТУРА ЭЛЕКТРОННАЯ -- ХИМИЧЕСКИЕ СВЯЗИ -- СВЯЗИ ХИМИЧЕСКИЕ -- АНТИПЕРОВСКИТЫ -- ТРОЙНЫЕ НИТРИДЫ -- НИТРИДЫ ТРОЙНЫЕ -- СВОЙСТВА УПРУГИЕ -- УПРУГИЕ СВОЙСТВА
Аннотация: The electronic properties of the new Mg-based antiperovskites AsNMg3 and SbNMg3 are investigated within the ab initio local-density full-potential LMTO-GGA method. Both compounds are ionic wide-gap semiconductors with a direct energy gap at Г of 1.332 eV for AsNMg3 and an indirect energy gap (Г -> M transitions) of 0.623 eV for SbNMg3. The valence bands are composed mainly of N 2p and (As, Sb) np states. There is some covalent mixing between Mg-N and Mg-(As, Sb) valence states. The equilibrium values of lattice constants and the bulk modulus were also obtained
The electronic properties of the new Mg-based antiperovskites AsNMg3 and SbNMg3 are investigated within the ab initio local-density full-potential LMTO-GGA method. Both compounds are ionic wide-gap semiconductors with a direct energy gap at of 1.332 eV for AsNMg3 and an indirect energy gap (M transitions) of 0.623 eV for SbNMg3. The valence bands are composed mainly of N 2p and (As,Sb) np states. There is some covalent mixing between Mg_N and Mg_(As,Sb) valence states. The equilibrium values of lattice constants and the bulk modulus were also obtained.

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   S 53

    Shein, I. R.
    Electronic structure of fluorite-like TiF2 [Text] / I. R. Shein, A. L. Ivanovsky // Physica Status Solidi B. - 1990. - V. 157, N 1. - PK29-K32 . - ISSN 0370-1972

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ХИМИЯ -- TiF2 -- ФТОРИД ТИТАНА -- СТРУКТУРА ЭЛЕКТРОННАЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- СТРУКТУРА ТИПА TiF2

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   L 36


    Lattice vacancies and electronic properties of zirconium hydrides [Text] / A. L. Ivanovsky, I. R. Shein, A. Ya. Kupryazhkin, D. L. Novikov, V. A. Gubanov // Journal of Less-Common Metals. - 1990. - V. 167, N 1. - P1-9 . - ISSN 0925-8388

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ХИМИЯ -- ВАКАНСИИ РЕШЕТОК -- КРИСТАЛЛИЧЕСКИЕ РЕШЕТКИ -- РЕШЕТКИ КРИСТАЛЛИЧЕСКИЕ -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- ЭЛЕКТРОННЫЕ СВОЙСТВА -- ГИДРИД ЦИРКОНИЯ

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   S 89


    Structural, vibrational, electronic, and luminescence properties of the cyclotetravanadates A2M(VO3)4 (A=Na,Ag; M=Ca,Sr) [Text] / S. V. Zubkov [et al.] // Physical Review B: Condensed Matter and Materials Physics. - 2008. - Vol. 77, № 17. - P174113/1-174113/14. - Библиогр. : с. 174113/13 (38 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЦИКЛОТЕТРАВАНАДАТЫ -- СВОЙСТВА ФИЗИЧЕСКИЕ
Аннотация: The physical properties of the family of cyclotetravanadates A2M(VO3)4, where A=Na,Ag and M=Ca, Sr, have been studied by means of x-ray powder diffraction, neutron diffraction, electron diffraction, infrared, Raman, NMR, photoexcitation and pulse cathode beam excitation, and x-ray photoelectron spectroscopies, and band structure calculations. The prospects of these compounds as advanced materials for detectors of photon and corpuscular radiation as well as for color correction of light emission sources such as lamp and light emitting diode sources are discussed

\\\\Expert2\\nbo\\Physical Review B\\2008, v.77, p174113.pdf
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   S 98


    Synthesis, crystal structure, and electronic properties of double orthovanadate Sr2Bi2/3(VO4)2 [Текст] / V. D. Zhuravlev, A. P. Tyutyunnik, Yu. A. Velikodnyi, V. G. Zubkov, V. G. Bamburov, I. R. Shein, A. L. Ivanovskii // Doklady Physical Chemistry. - 2007. - Vol. 415, № 1. - С. 186-189. - Библиогр. : с. 189 (15 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТРОНЦИЕВЫЕ ОРТОВАНАДАТЫ -- КЕРАМИКА -- ВИСМУТ

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   A 12


    Ab initio calculations of the electronic properties of new superconducting nanolaminates. Nb2SnC and Nb2SC1-x [Текст] / I. R. Shein, V. G. Bamburov, A. L. Ivanovskii // Doklady Physical Chemistry. - 2006. - Vol. 411, № 1. - С. 317-321. - Библиогр. : с. 321 (15 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОЛАМИНАТЫ -- СВЕРХПРОВОДИМОСТЬ -- ДИБОРИД МАГНИЯ -- КАРБОСУЛЬФИД НИОБИЯ

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   E 43


    Electronic structure of tetragonal thorium silicate in comparison with thorium dioxide [Текст] / K. I. Shein, I. R. Shein, N. I. Medvedeva, V. G. Bamburov, A. L. Ivanovskii // Doklady Physical Chemistry. - 2006. - Vol. 409, № 1. - С. 198-201. - Библиогр. : с. 201 (14 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ

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   I-98

    Ivanovskaya, V. V.
    Structural, elastic and electronic properties of metastable diamond-like Ti, Fe and Zn monocarbides. Density functional-based tight binding calculations [Text] / V. V. Ivanovskaya, I. R. Shein, A. L. Ivanovskii // Diamond and Related Materials. - 2007. - Vol. 16. - P. 243-247 : il. - Bibliogr. : p. 247 (26 ref.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МОНОКАРБИДЫ МЕТАЛЛОВ -- КАРБИДЫ -- АЛЛОТРОПИЯ -- ПЛОТНОСТЬ -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СВОЙСТВА УПРУГИЕ
Аннотация: Structural, elastic and electronic properties of diamond-like allotropes of Ti, Fe and Zn monocarbides were calculated by means of density functional-based tight binding method (DFTB) and analyzed in comparison with those for cubic (B1) monocarbides. Our results predict that cubic (B1) MC phases are likely to be essentially harder than diamond-like allotropes. We found that all considered phases are paramagnetic metals, except diamond-like TiC which becomes semi-metallic

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   S 53

    Shein, I. R.
    Structural, elastic and electronic properties of superconducting anti-perovskites MgCNi3, ZnCNi3 and CdCNi3 from first principles [Text] / I. R. Shein, V. V. Bannikov, A. L. Ivanovskii // Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands). - 2008. - Vol. 468, № 1. - P1-6. - Bibliogr. : p. 6 (29 ref.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СВЕРХПРОВОДЯЩИЕ АНТИПЕРОВСКИТЫ -- УПРУГОСТЬ
Аннотация: First principle total energy calculations using the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential were performed to investigate the systematic trends for structural, elastic and electronic properties of the family of superconducting anti-perovskites MCNi3 depending from the type of M cations (M are Mg, Zn and Cd). In result the optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus B, compressibility b, shear modulus G and tetragonal shear modulus G0 are evaluated. Further, for the first time the numerical estimates of a set of elastic parameters (bulk and shear modulus, Young’s modulus Y, Poisson’s ratio (m), Lame´’s coefficients (l, k)) of the polycrystalline superconducting MCNi3 ceramics (in framework of the Voigt–Reuss–Hill approximation) were performed. Besides, the band structures, densities of states (DOS), total and site-projected l-decomposed DOS at the Fermi level, the shapes of the Fermi surfaces, the Sommerfeld’s coefficients and the molar Pauli paramagnetic susceptibility for these anti-perovskites were obtained and analyzed in comparison with the available theoretical and experimental data

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10.

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   B 22

    Bannikov, V. V.
    Band structure, elastic and magnetic properties, and stability of antiperovskites MCNi3 (M = Y-Ag) according to FLAPW-GGA calculations [Текст] / V. V. Bannikov, I. R. Shein, A. L. Ivanovski // Physics of the Solid State. - 2007. - Vol. 49, № 9. - С. 1704-1714. - Библиогр. : с. 1713 (41 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
АНТИПЕРОВСКИТЫ -- КАРБИДЫ -- МЕЖАТОМНОЕ ВЗАИМОДЕЙСТВИЕ
Аннотация: Using the full-potential linearized augmented plane wave method (FLAPW) and the WIEN2k software package, calculations of the band structure and the elastic and magnetic properties of the ternary antiperovskite carbides MCNi3, where M = Y, Zr,..., Ag (overall, nine compounds) are performed and the features of interatomic interactions in them are considered. Stability of these antiperovskite compounds depending on the 4d metal is discussed based on the calculated energies of formation of MCNi3 from the corresponding elements (according to the formal reaction M + C + 3Ni - MCNi3), and the conclusion is drawn that the YCNi3, ZrCNi3, and PdCNi3 antiperovskites can be synthesized. The obtained results are compared with the available data on known isostructural nickel-based carbides (antiperovskites MgCNi3, ZnCNi3)

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11.

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   B 22

    Bannikov, V. V.
    Novel magnetic half-metallic materials based on ionic insulators doped with nonmagnetic impurities: MgO + B, C, N Systems [Текст] / V. V. Bannikov, I. R. Shein, A. L. Ivanovskii // Technical Physics Letters. - 2007. - Vol. 33, № 7. - С. 541-544. - Библиогр. : с. 544 (15 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: It is established that magnesium oxide (a nonmagnetic ionic insulator) exhibits a transition to the state of a magnetic half-metal upon the introduction of nonmagnetic impurities (boron, carbon, or nitrogen) into the crystal lattice. The possibility of obtaining novel magnetic materials for spintronics by doping ionic insulators with nonmagnetic impurities is discussed.

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12.

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   B 22

    Bannikov, V. V.
    Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3 [Текст] / V. V. Bannikov, I. R. Shein, A. L. Ivanovskii // Physica Status Solidi RRL: Rapid Research Letters. - 2007. - Vol. 1, № 3. - С. 89-91. - Библиогр. : с. 91 (15 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchanged and correlation potential (LAPW-GGA) is used to understan the electronic and elastic properties of the first thoriumcontaining nitride perovskite TaThN3. Total and partial density of states, charge distributions as well as the elastic constants, bulk modulus, compressibility, shear modulus, Young modulus and Poisson ratio are obtained for the first time an analyzed in comparison with cubic ThN. The chemical bonding in TaThN3 is a combination of ionic Th–N and of mixed covalent–ionic Ta–N bonds. The cubic TaThN3 is semiconducting with the direct gap at about 0.65 eV.

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13.

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   S 89


    Structural, vibrational, electronic, and luminescence properties of the cyclotetravanadates A2M(VO3)4 (A=Na,Ag; M=Ca,Sr) [Текст] / V. G. Zubkov [и др.] // Physical Review B: Condensed Matter and Materials Physics. - 2008. - Vol. 77, № 1. - С. 174113/1-174113/14. - Библиогр. : с. 174113/14 (28 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ

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14.

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   S 89


    Structural, luminescence, and electronic properties of the alkaline metal-strontium cyclotetravanadates M2Sr(VO3)4, (M=Na, K, Rb, Cs) [Текст] / B. V. Slobodin [и др.] // Physical Review B: Condensed Matter and Materials Physics. - 2005. - Vol. 72, № 15. - С. 155205/1-155205/12. - Библиогр. : с. 155205/11 (30 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ

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15.

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   S 53

    Shein, I. R.
    Elastic properties of carbide, nitride, and boride ceramics with WC-type structures [Текст] / I. R. Shein, D. V. Suetin, A. L. Ivanovskii // Technical Physics Letters. - 2008. - Vol. 34, № 10. - С. 841-844. - Библиогр. : с. 844 (15 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: The elastic constants (Cij) of boride, carbide, and nitride (RuB, WC, WN, and TaN) ceramics with WC-type structures have been calculated using the full-potential linearized augmented plane wave (FLAPW) method with an exchange-correlation potential in the generalized gradient approximation (GGA). Numerical estimates of elastic parameters of the corresponding polycrystalline ceramics (bulk compression modulus, shear modulus, Youngis modulus, Poissonis ratio, and Lameis coefficients) of these ceramics are obtained and analyzed for the first time.

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16.

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   S 53

    Shein, I. R.
    Thorium compounds with non-metals: electronic structure, chemical bond, and physicochemical properties [Text] / I. R. Shein, A. L. Ivanovskii // Journal of Structural Chemistry. - 2008. - Vol. 49, № 2. - P348-370. - Библиогр. : с. 367 (113 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТОРИЙСОДЕРЖАЩИЕ СИСТЕМЫ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- НЕМЕТАЛЛЫ
Аннотация: The current state of research on the nature of the chemical bond and the physicochemical properties of binary ThX (X = H, B, C, N, O, P, S, As, Se, Sb) and ternary (carbonitrides, thorates, and silicates) thorium compounds by modern ab initio methods of the band structure theory is reviewed. The possibilities of the ab initio band structure methods in describing the structural states, phase stability, elasticity characteristics, X-ray emission, absorption, and photoelectron spectra of thorium-containing systems are discussed

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17.

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   E 81


    Estimate of the solubility of titanium in beryllium oxide based on quantum-chemical calculations [Текст] / Yu. N. Makurin, M. A. Gorbunova, V. S. Kiiko, I. R. Shein, A. L. Ivanovskii // Glass and Ceramics. - 2007. - Vol. 64, № 11-12. - С. 439-441. - Библиогр. : с. 440 (7 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТИТАН -- ОКСИД БЕРИЛЛИЯ -- КВАНТОВО-ХИМИЧЕСКИЕ РАСЧЕТЫ
Аннотация: The maximum solubility of titanium in BeO is estimated on the basis of calculations of the formation enthalpy of beryllium oxide, doped with titanium, performed using quantum-chemical calculations within the framework of the DFT theory. Amethod for estimating numerically the maximum solubility of impurities in crystals is examined for beryllium oxide doped with titanium. The method is based on using the results of nonempirical quantum-chemical calculations. The method can be used to estimate the maximum solubility of diverse impurities in inorganic compounds and ceramic materials based on these compounds

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18.

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   S 53

    Shein, I. R.
    Electronic and elastic properties of non-oxide anti-perovskites from first principles: Superconducting CdCNi3 in comparison with magnetic InCNi3 [Текст] / I. R. Shein, A. L. Ivanovskii // Physical Review B: Condensed Matter and Materials Physics. - 2008. - Vol. 77, № 10. - С. 104101/1-104101/8. - Библиогр. : с. 104101/7 (47 назв.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБОНИТРИД КАДМИЯ -- КАРБОНИТРИД ИНДИЯ -- СВЕРХПРОВОДИМОСТЬ -- АНТИПЕРОВСКИТЫ
Аннотация: Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential has been applied for the comparative study of structural, elastic, and electronic properties of the synthesized non-oxide anti-perovskites: superconducting CdCNi3 and magnetic InCNi3. The optimized lattice parameters, independent elastic constants (C11, C12, and C44), bulk modules B, compressibility beta, shear modules G, and tetragonal shear modules G' are evaluated. The numerical estimates of the elastic parameters of the polycrystalline InCNi3 and CdCNi3 ceramics are performed. The band structures, total and site-projected l-decomposed densities of states, the shapes of the Fermi surfaces, the Sommerfeld coefficients, and the molar Pauli paramagnetic susceptibility for these anti-perovskites are obtained and analyzed in comparison with the available theoretical and experimental data. From our calculations, the stoichiometric CdCNi3 and InCN3 are very much alike in both structural and elastic properties but differ in electronic properties. For InCNi3, the defect-induced magnetism associated with the indium vacancies or Ni atoms substituting for In was found., shear modules G, and tetragonal shear modules G' are evaluated. The numerical estimates of the elastic parameters of the polycrystalline InCNi3 and CdCNi3 ceramics are performed. The band structures, total and site-projected l-decomposed densities of states, the shapes of the Fermi surfaces, the Sommerfeld coefficients, and the molar Pauli paramagnetic susceptibility for these anti-perovskites are obtained and analyzed in comparison with the available theoretical and experimental data. From our calculations, the stoichiometric CdCNi3 and InCN3 are very much alike in both structural and elastic properties but differ in electronic properties. For InCNi3, the defect-induced magnetism associated with the indium vacancies or Ni atoms substituting for In was found

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19.

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   S 53

    Shein, I. R.
    First-principles calculations of the elastic and electronic properties of the cubic perovskites SrMO3 (M = Ti, V, Zr and Nb) in comparison with SrSnO3 [Text] / I. R. Shein, V. L. Kozhevnikov, A. L. Ivanovskii // Solid State Sciences. - 2008. - Vol. 10, № 2. - P217-225. - Bibliogr. : p. 224-225 (62 ref.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ПЕРОВСКИТЫ -- УПРУГОСТЬ -- КЕРАМИКА ПОЛИКРИСТАЛЛИЧЕСКАЯ -- СТРОНЦИЙ
Аннотация: We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to investigate the systematic trends for structural, elastic and electronic properties of cubic SrMO3 perovskites’ family depending on the type of M cations (d0: Ti, Zr, d1: V, Nb and p: Sn). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline SrMO3 ceramics (in framework of the VoigteReusseHill approximation) are performed

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   M 17


    Magnetism without magnetic ions in non-magnetic perovskites SrTiO3, SrZrO3 and SrSnO3 [Text] / V. V. Bannikov, I. R. Shein, V. L. Kozhevnikov, A. L. Ivanovskii // Journal of Magnetism and Magnetic Materials. - 2008. - Vol. 320, № 6. - P936-942. - Bibliogr. : p. 941-942 (46 ref.)

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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ПЕРОВСКИТЫ -- МАГНЕТИЗМ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ
Аннотация: Using the full-potential linearized augmented plane-wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential, we studied spin polarization induced by replacement of oxygen atoms by non-magnetic 2p impurities (B, C and N) in non-magnetic cubic SrMO3 perovskites, where M ¼ Ti, Zr and Sn. The results show that the magnetization may appear because of the spin–split impurity bands inside the energy gap of the insulating SrMO3 matrix. Large magnetic moments are found for the impurity centers. Smaller magnetic moments are induced on the oxygen atoms around impurities. It is shown that SrTiO3:C and SrSnO3:C should be magnetic semiconductors while other compounds in this series (SrTiO3:B, SrTiO3:N and SrZrO3:C) are expected to exhibit magnetic half-metallic or pseudo-half-metallic properties

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21.

Инвентарный номер: нет.

   S 53

    Shein, I. R.
    Structural, elastic and electronic properties of superconducting anti-perovskites MgCNi3, ZnCNi3 and CdCNi3 from first principles [Текст] / I. R. Shein, V. V. Bannikov, A. L. Ivanovskii // Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands). - 2008. - Vol. 468, № 1. - С. 1-6

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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22.

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   U 43


    Ultrasound velocity and absorption in BeO, Al2O3, ZrO2, and SiO2 ceramics [Text] / V. S. Kiiko, Yu. I. Komolikov, Yu. N. Makurin, I. R. Shein, A. L. Ivanovskii // Inorganic Materials. - 2007. - Vol. 43, № 12. - P1361-1364. - Библиогр. : с. 1364 (12 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КЕРАМИКА ОКСИДНАЯ -- БЕРИЛЛИЙ -- АЛЮМИНИЙ -- ЦИРКОНИЙ -- КРЕМНИЙ
Аннотация: We have measured the ultrasound velocity and absorption in BeO, Al2O3, ZrO2, and SiO2 ceramics.The results indicate that the ultrasound velocity in oxide ceramics depends on the nature of the basic oxide component, the density of the material, and the preferential alignment of the grains. The ultrasound velocity in ceramics is shown to correlate with their thermal conductivity: with increasing thermal conductivity, the ultrasound velocity increases. The ultrasound absorption in oxide ceramics ecreases with decreasing temperature,and vice versa, with increasing temperature, the ultrasound attenuation coefficient increases

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23.

Инвентарный номер: нет.

   S 53

    Shein, I. R.
    Electronic structure and magnetic properties of Fe3C with 3d and 4d impurities [Text] / I. R. Shein, N. I. Medvedeva, A. L. Ivanovskii // Physica Status Solidi B: Basic Solid State Physics. - 2007. - Vol. 244, № 6. - P1971-1981. - Библиогр. : с. 1981 (41 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- МАГНИТНЫЕ СВОЙСТВА -- КАРБИД ЖЕЛЕЗА -- ПЕРЕХОДНЫЕ МЕТТАЛЛЫ
Аннотация: We study the electronic structure, formation energies, and magnetic properties of cementite Fe3C doped by 3d and 4d transition metals (TM) by means of first-principles calculations. All TM elements demonstrate a preference for the substitution of the general iron position in Fe3C. We predict that early elements (Sc, Ti, V, Cr, Zr, and Nb) stabilize the cementite, while the end elements (Ni, Cu, Pd, and Ag) in the TM series sharply destabilize it. The magnetic properties of impurity atoms are found to depend strongly on their atomic numbers and the trends to ferromagnetic or antiferromagnetic coupling of impurities with Fe atoms in Fe3C coincide with the magnetic behavior of these impurities in Fe. The physical reason is a similar location of the Fermi level in the pseudogap of spin-down and almost filled spin-up Fed states in both Fe3C and Fe

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24.

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   E 43


    Electronic structure and stability of thorium carbonitrides [Текст] / I. R. Shein, K. I. Shein, N. I. Medvedeva, A. L. Ivanovskii // Physica Status Solidi B: Basic Solid State Physics. - 2007. - Vol. 244, № 9. - С. 3198-3205. - Библиогр. : с. 3204 (29 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБОНИТРИД ТОРИЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- ПОЛУПРОВОДНИКИ
Аннотация: The electronic structure of the monoclinic (α-ThCN), hexagonal (β-ThCN) and cubic (ThCxN1–x) thorium carbonitrides is studied within the density-functional theory (DFT). We predict the metal conductivity for the solid solutions ThCxN1–x, but both α-ThCN and β-ThCN phases should be semiconductors with band gap 1.49 eV and 1.97 eV, respectively. Distinct from the 5f metal carbides and nitrides, both Th6d and Th5f states give comparable contributions to the density of states at the Fermi level in ThCxN1–x. The enthalpies of formation were estimated relative to the different reagents and the largest values were obtained for the reactions with simple reagents (α-Th, C, N)

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25.

Инвентарный номер: нет.

   S 53


    Electronic properties of ThSiO4 polymorphs (thorite and huttonite) from first principles calculations [Text] / I. R. Shein, K. I. Shein, N. I. Medvedeva, A. L. Ivanovskii // Physica status solidi B. - 2006. - Vol. 243. - PR44-R46. - Bibliogr. : p. R46 (15 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СИЛИКАТ ТОРИЯ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ -- ПОЛИМОРФИЗМ
Аннотация: The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (FLAPW-GGA) is used to understand the electronic properties of the tetragonal (thorite) and monoclinic (huttonite) polymorphs of thorium orthosilicate and charge density were obtained for the first time and applied to describe the chemical bonding. Both ThSiO4 phases are insulating; the Th 5f states are itinerant and overlap with O 2p bands, the chemical bonding in the both phases is a combination of covalent and ionic typesThSiO4. Electronic bands, total and partial density of states

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26.

Инвентарный номер: нет.

   E 43


    Electronic and magnetic properties of beryllium oxide with 3d impurities from first-principles calculations [Текст] / M. A. Gorbunova, I. R. Shein, Yu. N. Makurin, V. S. Kiiko, A. L. Ivanovskii // Physica B: Condensed Matter (Amsterdam, Netherlands). - 2007. - Vol. 400, № 1-2. - С. 47-52. - Bibliogr. : p. 52 (35 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИД БЕРИЛЛИЯ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ -- ЭЛЕКТРОМАГНИТНЫЕ СВОЙСТВА
Аннотация: The ab initio VASP–PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of wurtzite-like beryllium oxide (BeO) doped with all 3d metals. Adding of 3d metal ions into BeO transforms the initial non-magnetic insulator BeO into series of magnetic and non-magnetic materials with various functional properties

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27.

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28.

Инвентарный номер: нет.

   S 53

    Shein, I. R.
    Effect of metal vacancies on energy characteristics of s-,p-, and d-metal diborides [Текст] / I. R. Shein, A. L. Ivanovskii // Zhurnal Neorganicheskoi Khimii. - 2007. - Vol. 52, № 2. - С. 278-282

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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29.

Инвентарный номер: нет.

   E 43


    Elastic parameters of single-crystal and polycrystalline wurtzite-like oxides BeO and ZnO: Ab initio calculations [Text] / I. R. Shein, V. S. Kiiko, Yu. N. Makurin, M. A. Gorbunova, A. L. Ivanovskii // Physics of the Solid State. - 2007. - Vol. 49, № 6. - P1067-1073. - Bibliogr. : p. 1072 (46 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ВЮРТЦИТЫ -- ОКСИД БЕРИЛЛИЯ -- ОКСИД ЦИНКА
Аннотация: The structural and elastic parameters (elastic constants; bulk, shear, and Youngis moduli; Poissonisratios; and Lame coefficients) for ideal wurtzite-like beryllium and zinc monoxides are calculated by the fulpotential linearized augmented-plane-wave (FLAPW) method with the WIEN2k code. These parameters areapproximated to those for polycrystalline oxides BeO and ZnO in the framework of the Voigtn-Reussn-Hill??model. The results of calculations are compared with the available experimental data and used to estimate numerically the velocities of sound and the Debye temperatures for BeO and ZnO polycrystals

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30.

Инвентарный номер: нет.

   F 56


    First-principle quantum-chemical calculations of several thermomechanical parameters of beryllium ceramics [Текст] / Yu. N. Makurin, I. R. Shein, M. A. Gorbunova, V. S. Kiiko, A. L. Ivanovskii // Refractories and Industrial Ceramics. - 2006. - Vol. 47, № 5. - С. 310-313. - Библиогр. : с. 313 (22 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КЕРАМИКА БЕРИЛЛИЕВАЯ -- ТЕРМОМЕХАНИЧЕСКИЕ СВОЙСТВА -- КВАНТОВО-ХИМИЧЕСКИЕ РАСЧЕТЫ
Аннотация: The first-principle quantum-chemical calculations of elastic constants for beryllium oxide and their approximation (the Voigt – Reuss – Hill model) for a polycrystalline material are used to derive quantitative estimates of several thermomechanical parameters of BeO ceramics: isothermal compression coefficient, sound velocity, the Debye temperature, and coefficients of linear and volume temperature expansion, as well as the temperature dependence of molar heat capacity and thermal conductivity. The results are discussed in correlation to available experimental data

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