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1.
Инвентарный номер: нет.
   


   
    63Cu and 139La NMR and chemical bonding in anion-deficient perovskite LaCu0.81Ni0.19O2.5+delta [Текст] / R. N. Pletnev, E. I. Yurieva, S. V. Verkhovskii, G. V. Bazuev // Journal of Structural Chemistry. - 2005. - Vol. 46, № 1. - С. 59-66. - Библиогр. : с. 65 (12 назв.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ

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2.
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   A 58


    Animitsa, I. E.
    Structure and Electrical Properties of Oxygen-Deficient Strontium Copper Niobate / I. E. Animitsa, E. N. Dogodaeva, E. V. Zabolotskaya // Russian Journal of Inorganic Chemistry. - 2010. - Vol. 55, № 2. - P254-260 : il. - Bibliogr. : p. 260 (15 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ПРОТОННЫЙ ПЕРЕНОС -- НИОБАТЫ -- СТРОНЦИЙ
Аннотация: The transport properties of Sr5.66Cu0.14Nb2.20O11.30 double perovskite, which enters the homogeneity region of (Sr1 – yCuy)6 – 2xNb2 + 2xO11 + 3x solid solution, are concerned. The total conductivity is differentiated into terms over wide ranges of temperatures and oxygen partial pressure pO2 in dry and humid atmospheres. When pO2 is low or high, a test sample has dominant electron transport of n- or p-type, respectively. In air (pO2 = 0.21 atm), the p-type electron conductivity term increases with temperature elevation. In a humid atmosphere ( pH2O= 0.02 atm), a sample is capable of a reversible incorporation of water occlusion from the gas phase; as a result, some proton conductivity term appears and ion transference numbers increase over a wide range of pO2 values

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3.
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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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4.
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   D 30


   
    Defect interactions in La0.3Sr0.7Fe(M')O3-delta (M' = Al, Ga) perovskites: Atomistic simulations and analysis of p(O2)-T-delta diagrams [] = Defect interactions in La0.3Sr0.7Fe(M')O3-delta (M' = Al, Ga) perovskites: Atomistic simulations and analysis of p(O2)-T-delta diagrams / E. N. Naumovich, M. V. Patrakeev, V. V. Kharton, M. S. Islam, A. A. Yaremchenko, J. R. Frade, F. M. B. Marques // Solid State Ionics. - 2006. - V. 177, N 5-6. - С. 457-470. - Библиогр.: с. 469-470 (39 назв.) . - ISSN 0167-2738
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КИСЛОРОДНАЯ НЕСТЕХИОМЕТРИЯ -- НЕСТЕХИОМЕТРИЯ КИСЛОРОДНАЯ -- ДЕФЕКТЫ -- ФЕРРИТЫ -- ПЕРОВСКИТЫ -- МОДЕЛИРОВАНИЕ -- ТЕРМОДИНАМИКА -- ОКСИДЫ -- ЛЕГИРОВАНИЕ -- ДОБАВКИ
Аннотация: Atomistic modelling showed that a key factor affecting the p(O2) dependencies of point defect chemical potentials in perovskite-type La0.3Sr0.7Fe1-xM'xO3-delta (M' = Ga, Al; x = 0-0.4) under oxidizing conditions, relates to the coulombic repulsion between oxygen vacancies and/or electron holes. The configurations of A- and B-site cations with stable oxidation states have no essential influence on energetics of the mobile charge carriers, whereas the electrons formed due to iron disproportionation are expected to form defect pair clusters with oxygen vacancies. These results were used to develop thermodynamic models, adequately describing the p(O2)-T-delta diagrams of La0.3Sr0.7Fe(M')O3-delta determined by the coulometric titration technique at 923-1223 K in the oxygen partial pressure range from 1 x 10(-5) to 0.5 atm. The thermodynamic functions governing the oxygen intercalation process were found independent of the defect concentration.
Doping with aluminum and gallium leads to increasing oxygen deficiency and induces substantial changes in the behavior of iron cations, increasing the tendencies to disproportionation and hole localization. Despite similar oxygen nonstoichiometry in the Al- and Ga-substituted ferrites at a given dopant content, the latter tendency is more pronounced in the case of aluminum-containing perovskites

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5.
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   E 27


   
    Effect of Coulomb correlations on the band structure and magnetic characteristics of perovskite SrFeO3 [Текст] / K. I. Shein, I. R. Shein, V. L. Kozhevnikov, A. L. Ivanovskii // Metallofizika i Noveishie Tekhnologii. - 2006. - Vol. 28, № 1. - С. 123-135
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Рубрики: ХИМИЧЕСКИЕ НАУКИ

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6.
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   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.)
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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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7.
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   E 43


   
    Electronic structure and chemical bonding in Sr4Nb17O26 / V. M. Zainullina, V. P. Zhukov, V. G. Zubkov, A. P. Tyutyunnik // Journal of Structural Chemistry. - 1998. - Vol. 39, № 5. - P627-635 : il. - Bibliogr. : p. 634-635 (15 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСОНИОБАТ СТРОНЦИЯ -- МЕТОД ЛМТО
Аннотация: The electronic structure of oxoniobate Sr4Nb17026 is studied by the linear muffin-tin orbital (LMTO) method. It is shown that the high-energy conduction band consists of the Nb4d states and the hybridized valence band is formed by the Nb4d and 02p states. The band structure of this compound is characterized by superposition of the bands of the 2p states of perovskite oxygen atoms and the 4d states of monoxide niobium atoms. The degree of oxidation of the perovskite and monoxide niobium atoms is + 5 and + 2.56, respectively. Chemical bonding is analyzed using the electron localization function and model Hiickel calculations. The niobium-oxygen bond is shown to be the strongest. The Fermi level is localized in the vicinity of the bottom of the niobium antibonding state band, which explains the existence of Sr4-xNb17026 in the homogeneity region corresponding to 0 < x < 0.3

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8.
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   E 43


   
    Electronic structure of perovskite related La2CuSnO6 [] / D. L. Novikov, A. J. Freeman, K. R. Poeppelmeier, V. P. Zhukov // Physica C. - 1995. - V. 252, N 1-2. - С. 7-12 . - ISSN 0921-4534
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТРУКТУРА ЭЛЕКТРОННАЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- ПЕРОВСКИТЫ -- La2CuSnO6 -- СВЕРХПРОВОДИМОСТЬ -- ЛЕГИРОВАНИЕ -- ЗОННАЯ СТРУКТУРА -- СТРУКТУРА ЗОННАЯ -- КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА -- СТРУКТУРА КРИСТАЛЛИЧЕСКАЯ -- ДЕФОРМАЦИИ -- La -- Cu -- Sn -- ЛАНТАН -- МЕДЬ -- ОЛОВО
Аннотация: Рассчитана зонная структура La2CuSnO6 в реальной и идеальной кристаллических структурах. Обсуждена природа деформации решетки и путь перевода в сверхпроводящее состояние путем легирования. Сделан вывод, что температура перехода в сверхпроводящее состояние не должна быть высокой

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9.
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   H 65


   
    High-Pressure Defect Phase CexCu3V4O12 / N. I. Kadyrova, Yu. G. Zainulin, V. L. Volkov, G. S. Zakharova, A. V. Korolev // Russian Journal of Inorganic Chemistry. - 2008. - Vol. 53, № 10. - P1542-1545 : il. - Bibliogr. : p. 1545 (5 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НЕСТЕХИОМЕТРИЯ -- ПЕРОВСКИТОПОДОБНЫЕ ОКСИДЫ
Аннотация: Nonstoichiometric perovskite oxide CexCu3V4O12(space group ImZ= 2,a=7.264–7.328 Å) with cationic vacancies was prepared barothermally. This compound has metal-type conductivity, paramagnetic properties, and a phase transition

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10.
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   H 65


   
    High-Pressure Defect Phase LaxCu3V4O12 / N. I. Kadyrova, Yu. G. Zainulin, V. L. Volkov, G. S. Zakharova, A. V. Korolev // Russian Journal of Inorganic Chemistry. - 2007. - Vol. 52, № 6. - P825-828 : il. - Bibliogr. : p. 828 (5 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НЕСТЕХИОМЕТРИЯ -- ПЕРОВСКИТОПОДОБНЫЕ ОКСИДЫ
Аннотация: Perovskite-like nonstoichiometric oxide LaxCu3V4O12(space group Im3, Z= 2, a= 7.313–7.354 Å) with cation-site vacancies has been prepared for the first time at high pressures (p= 6.0–8.0 GPa) and high temperatures (T= 700–1100°C). The compound has metal-type conductivity and paramagnetic properties, and undergoes a phase transition

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11.
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   H 65


   
    High-Pressure Defect Phase NdxCu3V4O / N. I. Kadyrova, Yu. G. Zainulin, V. L. Volkov, G. S. Zakharova, A. V. Korolev // Russian Journal of Inorganic Chemistry. - 2009. - Vol. 54, № 12. - P1872-1875 : il. - Bibliogr. : p. 1875 (9 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ПЕРОВСКИТОПОДОБНЫЕ ОКСИДЫ -- ФАЗЫ ВЫСОКОГО ДАВЛЕНИЯ
Аннотация: A perovskite-like oxide NdxCu3V4O12(space group Im Z= 2,a= 7.278–7.322Å) with cationic vacancies was prepared for the first time under triaxial compression of p= 6.0–9.0 GPa at 0–1300° C. The compound has a metal-type conductivity, paramagnetic properties, and a phase transition

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12.
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   H 65


   
    High-temperature phase equilibria in the oxide systems SrFe1-xGaxO2.5-SrFe1-xGaxO3 (x = 0, 0.1, 0.2) [Text] / I. A. Leonidov, M. V. Patrakeev, J. A. Bahteeva, E. B. Mitberg, V. L. Kozhevnikov, Ph. Colomban, K. R. Poeppelmeier // Journal of Solid State Chemistry. - 2006. - Vol. 179, № 4. - P.1093-1099. - Bibliogr. : p. 1099 (17 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФАЗОВЫЕ РАВНОВЕСИЯ -- СИСТЕМЫ ОКСИДНЫЕ -- ВЫСОКОТЕМПЕРАТУРНЫЕ ФАЗОВЫЕ ДИАГРАММЫ -- ГАЛЛИЙ -- ДОБАВКИ
Аннотация: X-ray powder diffraction, Raman scattering, equilibrium oxygen content and conductivity data are combined to construct high-temperature phase diagrams (T vs. delta) for the oxide systems SrFe1-xGaxO2.5–SrFe1-xGaxO3, where , 0.1, and 0.2. Depending on oxygen content and gallium doping, three different structural types are shown to exist at high temperatures including cubic perovskite-, cubic brownmillerite-, and orthorhombic brownmillerite-type structures. Substitution of gallium for iron is shown to extend the oxygen content and temperature limits where the cubic brownmillerite-type phase is stable

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13.
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   H 99


   
    Hydration and Proton Transport in Solid Solutions Based on Ba2CaWO6 / I. E. Animitsa, N. A. Kochetova, T. A. Denisova, N. A. Zhuravlev, I. V. Baklanova // Russian Journal of Physical Chemistry A. - 2009. - Vol. 83, № 2. - P197-202 : il. - Bibliogr. : p. 201 (12 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ГИДРАТАЦИЯ -- ПРОТОННЫЙ ПЕРЕНОС -- ТВЕРДЫЕ РАСТВОРЫ -- ВОЛЬФРАМАТЫ ЩЕЛОЧНОЗЕМЕЛЬНЫХ МЕТАЛЛОВ
Аннотация: Hydrated alkaline-earth metal tungstates Ba4Ca2 +xW2 –xO12 – 2x with perovskite structure were studied by the thermogravimetry, 1H NMR, IR, and Raman spectroscopy methods. Electrical conductivity and transfer numbers were measured with varying T, Po2, and PH2O. The solid solutions are capable of reversibly intercalating water and can exhibit high-temperature proton transport. The localization of protons on oxygen results in the appearance of energetically nonequivalent OH groups; a small fraction of protons are present in the form of H2O and H3O+

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14.
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   I-76


   
    Ion State of Atoms and the Properties of Perovskite-Like Compound CaCu3V4O12 / V. L. Volkov, N. I. Kadyrova, G. S. Zakharova, M. V. Kuznetsov, N. V. Podval'naya, K. N. Mikhalev, Yu. G. Zainulin // Russian Journal of Inorganic Chemistry. - 2007. - Vol. 52, № 3. - P329-333 : il. - Bibliogr. : p. 333 (16 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ПЕРОВСКИТОПОДОБНЫЕ СОЕДИНЕНИЯ -- СТЕХИОМЕТРИЯ
Аннотация: The binding energies and valence state of atoms in the perovskite-like compound CaCu3V4O12 have been determined using XPS spectroscopy. The stoichiometry of this phase is formulated as Ca2+Cu2+(V2(5+)V2(4+)O12). Under an air atmosphere, the phase interacts with water vapor and oxygen. As a result, Ca(OH)2 is formed on its surface, the Cu+ and V4+ ion concentrations decrease, and the Cu2+ and V5+ concentrations increase in association. Raman spectra show shortened cation–anion bond lengths and cation–anion–cation bond angles in CaCu3V4O12 compared to perovskite CuVO3; the two structures are alike. The electrical conductivity, magnetic susceptibility, thermal and sensor properties of CaCu3V4O12 in aqueous salt solutions have been studied

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15.
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   I-76


   
    Ion state of atoms and the properties of perovskite-like compound CaCu3V4O12 [Текст] / V. L. Volkov, N. I. Kadyrova, G. S. Zakharova, M. V. Kuznetsov, N. V. Podval'naya, K. N. Mikhalev, Yu. G. Zainulin // Zhurnal Neorganicheskoi Khimii. - 2007. - Vol. 52, № 3. - С. 378-383
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Рубрики: ХИМИЧЕСКИЕ НАУКИ

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16.
Инвентарный номер: нет.
   
   I-76


   
    Ion-electron transport in strontium ferrites: relationships with structural features and stability [Text] / M. V. Patrakeev, I. A. Leonidov, V. L. Kozhevnikov, V. V. Kharton // Solid State Sciences. - 2004. - Vol. 6, № 9. - P907-913. - Bibliogr. : p. 913 (27 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФЕРРИТ СТРОНЦИЯ -- НЕСТЕХИОМЕТРИЯ КИСЛОРОДНАЯ -- ПРОВОДИМОСТЬ ИОННАЯ -- ИОННЫЙ ПЕРЕНОС -- ЭЛЕКТРОННЫЙ ТРАНСПОРТ
Аннотация: The total electrical conductivity of strontium ferrites, including intergrowth Sr4Fe6O13+delta, Sr3Fe2O6+delta with a Ruddlesden-Popper??structure, and SrFeO2.5+delta where the cubic perovskite lattice transforms into vacancy-ordered brownmillerite at p(O2) < 10 Pa and??T < 850 .C, was measured at 650.1000 .C in the oxygen partial pressure range 10.15 Pa to 50 kPa. The data were used in order to determine partial ion, p- and n-type electron contributions in the vicinity of electron.hole equilibrium point. The ferrites with brownmillerite and Ruddlesden-Popper structures exhibit substantial ion transport due to thermally-activated disordering of oxygen vacancies and??oxygen ions in the perovskite structural slabs, whereas the ion conductivity of Sr4Fe6O13+delta remains below 0.01 S cm.1 in the studied??conditions. The bonding energy of oxygen ions, evaluated from the formation enthalpy of n-type charge carriers, increases in the sequence??Sr4Fe6O13+delta < SrFeO3+delta < Sr3Fe2O6delta. These values correlate with thermodynamic stability of strontium ferrites at low p(O2). The??transition of SrFeO2.5+delta brownmillerite into disordered cubic phase above 850 .C leads to higher stability in reducing atmospheres. The??level of p-type conductivity is mainly governed by the concentration of electron holes, which was calculated from the oxygen content??determined by coulometric titration technique. The hole mobility, which is quite similar for all strontium ferrites and has a temperatureactivated??character, varies in the range 0.005.0.05 cm2 V.1 s.1 indicative of small-polaron conduction mechanism

\\\\Expert2\\nbo\\Solid State Sciences\\2004, v.6, N 9, p.907.pdf
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17.
Инвентарный номер: нет.
   
   I-98


    Ivanovskii, A. L.
    Electronic properties of the Ti3AlN perovskite [Text] / A. L. Ivanovskii, N. I. Medvedeva, D. L. Novikov // Physics of the Solid State. - 1997. - Vol. 39, №6. - P929-931. - Библиогр. : с. 931 (11 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННЫЕ СВОЙСТВА -- ПЕРОВСКИТЫ -- ПЕРЕХОДНЫЕ МЕТАЛЛЫ -- НИТРИДЫ

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18.
Инвентарный номер: нет.
   
   K 48


    Kirsanov, N. A.
    Electrical and Magnetic Properties of the Pr2/3 + xTiO3 ± y Perovskite Phase / N. A. Kirsanov, G. V. Bazuev // Inorganic Materials. - 2001. - Vol. 37, № 5. - P. 487-490 : il. - Bibliogr. : p. 490 (17 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
БРОНЗЫ ПРАЗЕОДИМ-ТИТАНОВЫЕ -- СВОЙСТВА ЭЛЕКТРИЧЕСКИЕ -- СВОЙСТВА МАГНИТНЫЕ -- ТЕРМОЭДС
Аннотация: The thermoelectric power, electrical resistivity, and magnetic susceptibility of the praseodymium titanium bronze phase Pr2/3 + xTiO3 ± y were measured for compositions in the range 0 <= x <= 1/3. The conductivity of the bronze was found to exhibit metallic behavior between 77 and 450 K. The transport data were used to evaluate the electron mobility and Fermi energy. In the range 77–300 K, the magnetic susceptibility of Pr2/3 + xTiO3 ± y consists two contributions—those from Pr3+ (a strong function of temperature) and Ti3+ (a weak function of temperature)

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19.
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   M 17


   
    Magnetic Properties and Electronic Structure of the LaGaO3 Perovskite Doped with Nickel / N. V. Chezhina, E. V. Bodritskaya, N. A. Zhuk, V. V. Bannikov, I. R. Shein, A. L. Ivanovskii // Physics of the Solid State. - 2008. - Vol. 50, № 11. - P2121-2126 : il. - Bibliogr. : p. 2126 (15 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТВЕРДЫЕ РАСТВОРЫ -- ПЕРОВСКИТЫ -- ДОПИРОВАНИЕ -- НИКЕЛЬ -- ГАЛЛАТ ЛАНТАНА
Аннотация: Solid solutions of the composition LaGa1 –xNixO3(0.01<=x<=0.10) are synthesized, and their magnetic and electrical properties are investigated. It is established that the ground state of the Ni(III) atoms is the low-spin state 2Eg; however, in the temperature range under investigation, there occurs the2Eg ->4T1g spin equilibrium. An increase in the nickel concentration leads to an increase in the electron conduction of the solid solutions. The band structure of the LaGa0.5Ni0.5O3 model compound is calculated using the ab initio fullpotential linearized augmented-plane-wave method within the generalized gradient approximation (FLAPWGGA).It is shown that the dominant role in the variations observed in the magnetic and electrical properties of the nonmagnetic semiconductor LaGaO3 upon doping with nickel is played by the Ni 3d(eg ) states

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20.
Инвентарный номер: нет.
   
   M 46


    Medvedeva, N. I.
    Electronic structure and properties of aurivillius phases / N. I. Medvedeva, V. A. Gubanov // Journal of Structural Chemistry. - 1996. - Vol. 37, № 3. - P409-416 : il. - Bibliogr. : p. 415-416 (23 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФЛЮОРИТОПОДОБНАЯ СТРУКТУРА -- ОКСИД ВИСМУТА -- НИОБАТЫ -- ЛМТО МЕТОД
Аннотация: The electronic structure of compounds from the family of Aurivillius phases of the general formula Bi202[An_lBnO3n+l], where n is the number of perovs,Mte layers, was calculated by the ab initio LMTO-ASA method. For compounds with B = Nb, Ti; A = Ca, Sr, Ba, Bi, and n = 1, 2, variations of the electronic structure and properties depending on the number of perovskite units and on the varieties of A and B cations were studied. Effects of vacancy formation in the Bi202 layers and metal-oxygen planes are considered. The instability of Bi2NO0 6 is explained, and favorable positions for oxygen replacement by fluorine are found. The possibility of superconductivity in these compounds is considered

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