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1.
Инвентарный номер: нет.
   
   A 57


   
    Anhydrous tin and lead hexacyanoferrates (II)/ Part 1. Synthesis and crystal structure [] / V. G. Zubkov, A. P. Tyutyunnik, I. F. Berger, L. G. Maksimova, T. A. Denisova, E. V. Polyakov // Solid State Sciences. - 2001. - V. 3, N 3. - С. 361-367 . - ISSN 1293-2558
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОЛОВО -- СВИНЕЦ -- Pb -- Sn -- Fe -- ЖЕЛЕЗО -- ГЕКСАЦИАНОФЕРРАТЫ -- СИНТЕЗ -- КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА -- СТРУКТУРА КРИСТАЛЛИЧЕСКАЯ -- АТОМЫ -- НЕЙТРОННАЯ ДИФРАКЦИЯ -- ДИФРАКЦИЯ НЕЙТРОННАЯ -- ПОРОШКОВАЯ ДИФРАКЦИЯ -- ДИФРАКЦИЯ ПОРОШКОВАЯ
Аннотация: The crystal structure of Pb2Fe(CN)6 has been first determined and refined using the Rietveld method with combined Cu---Kalpha1 X-ray and constant-wavelength neutron powder difraction data in space group P-3 (147, Z = 1). The unit cell constants are a = 7.1346(1) and 7.1805(1) A, c = 5.4531(2) and 5.3639(1) A, respectively. The compounds are layered, groups of three nearest [Fe(CN)6](4-)-complexes are joined to layers by means of Pb or Sn atoms. The same Pb or Sn atoms (c.n. = 3+3) joint three nearest complexes from the next layer. The jointing goes through 'nitrogen---lead(tin)---nitrogen' bonds

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2.
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   B 39


   
    Behavior of materials based on tin dioxide in molten cryolite-oxyfluoride [] / B. B. Gushchin, G. D. Milova, G. V. Bazuev, V. A. Lebedev // Melts. - 1992. - March. - С. 486-490. - Bibliogr.: 13 ref.
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТОЙКОСТЬ КОРРОЗИОННАЯ -- КОРРОЗИОННАЯ СТОЙКОСТЬ -- ДИОКСИД ОЛОВА -- КРИОЛИТЫ -- ОКСИФЛЮОРИДЫ -- ЭЛЕКТРОДЫ -- АЛЮМИНИЙ -- Al -- Sn -- ОЛОВО -- РАСПЛАВЫ -- ЭЛЕКТРОХИМИЧЕСКИЕ СВОЙСТВА -- СВОЙСТВА ЭЛЕКТРОХИМИЧЕСКИЕ
Аннотация: The corrosion resistance and electrochemical behavior of material based on tin dioxide in molten cryolite-oxyfluoride are investigated. SnO2-based electrodes are used to measure the emf of the electrochemical concentration cell

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3.
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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4.
Инвентарный номер: нет.
   
   D 40


    Denisova, T. A.
    NMR in M2Fe(CN)6 . nH2O-xLiCl Systems (M = Zn, Sn, Pb) / T. A. Denisova, N. A. Zhuravlev, L. G. Maksimova // Bulletin of the Russian Academy of Sciences: Physics. - 2009. - Vol. 73, № 7. - P. 945-947 : il. - Bibliogr. : p. 947 (7 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЯДЕРНЫЙ МАГНИТНЫЙ РЕЗОНАНС -- ЯМР -- ХЛОРИД ЛИТИЯ -- ЦИАНОФЕРРАТЫ
Аннотация: The broadline 7Li and 1H NMR spectra of the sorption products of lithium chloride on zinc, lead, and tin cyanoferrates have been analyzed. Sorption of LiCl inside the Zn2Fe(CN)6 . 2.5H2O crystal structure proceeds first by the ionic exchange mechanism and then by the molecular sorption of Li+–Cl– ionic pairs. For Sn and Pb cyanoferrates, lithium choride is adsorbed on the surface. In all products as the LiCl content increases, the hydrolysis of cyanoferrates is intensified with the increase in the number of mobile protons

\\\\Expert2\\nbo\\Bulletin of the Russian Academy of Sciences Physics\\2009, V. 73, N 7, P. 945-947.pdf
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5.
Инвентарный номер: нет.
   
   E 27


   
    Effect of heat treatment on the electronic spectrum and mechanical properties of BeO ceramics [Text] / M. A. Gorbunova, V. S. Kiiko, A. A. Sofronov, Yu. N. Makurin, A. L. Ivanovskii // Inorganic Materials. - 2006. - Vol. 42, № 10. - P1168-1170. - Библиогр. : с. 1170 (17 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТЕРМООБРАБОТКА -- ОКСИД БЕРИЛЛИЯ -- КЕРАМИКА
Аннотация: The full-potential linear mufin-tin orbital method with a generalized gradient approximation, in conjunction with experimental structural data obtained for BeO ceramics during heatingncooling cycles, was used to analyze the effect of heat treatment on the electronic structure of BeO and to evaluate the thermal expansion coefficients and bulk modulus of BeO ceramics. According to the calculation results, BeO remains a widegap semiconductor in the range 80n300 K, and its band gap varies by no more than ~0.02 eV. The bulk modulus of BeO ceramics (~170 GPa) is 18n25% lower than that of single-crystal BeO.

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6.
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   E 43


   
    Electronic structure and chemical bonding in monoclinic and cubic Li2-xHxTiO3 (0 / V. M. Zainullina, V. P. Zhukov, T. A. Denisova, L. G. Maksimova // Journal of Structural Chemistry. - 2003. - Vol. 44, № 2. - P180-186 : il. - Bibliogr. : p. 186 (14ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ТИТАНАТ ЛИТИЯ -- РАСЧЕТЫ ЭЛЕКТРОННЫХ СПЕКТРОВ -- МЕТАТИТАНОВАЯ КИСЛОТА
Аннотация: The linear "muffin-tin" orbitals method in a tight binding approximation and extended Huckel theory are used to study the electronic structure and chemical bonding of lithium titanate (Li2TiO3) and its protonated analogs (Li1:75H0:25TiO3 and H2TiO3). The e ect of protons on electron spectrum characteristics and bond strength are investigated for the monoclinic and cubic phases of lithium titanate. Phase stability is evaluated by cohesion energy calculations

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7.
Инвентарный номер: нет.
   
   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.)
ББК 54
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.
Инвентарный номер: нет.
   
   E 43


   
    Electronic Structure and the Optical and Photocatalytic Properties of Anatase Doped with Vanadium and Carbon / V. M. Zainullina, V. P. Zhukov, V. N. Krasil'nikov, M. Yu. Yanchenko, L. Yu. Buldakova, E. V. Polyakov // Physics of the Solid State. - 2010. - vol. 52, № 2. - P271-280 : il. - Bibliogr. : p. 279-280 (45 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
АНАТАЗ -- ВАНАДИЙ -- КАРБОН -- ФОТОКАТАЛИТИЧЕСКИЕ СВОЙСТВА -- ЭЛЕКТРОННАЯ СТРУКТУРА
Аннотация: The electronic structures of undoped anatase and anatase doped with carbon and vanadium have been calculated using the ab initio tight binding linear muffin tin orbital (TB-LMTO) method in the LSDA + U approximation. It has been shown that the doping of TiO2 leads to the formation of narrow bands of the C and V impurity states in the band gap. The calculations of the imaginary part of the dielectric function have made it possible to estimate the intensity of the optical absorption. It has been established that the doping with vanadium and carbon leads to optical absorption in the visible range and to an increase in the absorption in the ultraviolet range up to 4 eV. This should result in an increase in the photocatalytic activity on the surface of the doped anatase. The experimental determination of the photocatalytic activity of whiskers of the anatase doped with carbon and vanadium in the reaction of hydroquinone oxidation has confirmed the increase in the activity of the doped materials under exposure to ultraviolet, visible, and blue light. The phenomenon of dark catalysis in the anatase doped with carbon and vanadium has been interpreted within the concept of low-energy electronic excitations between the impurity levels of carbon

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9.
Инвентарный номер: нет.
   
   E 97


   
    Examination of the energy zonal structure and strength of chemical bond inTiC, TiN, VC and by the linear method of muffin-tin orbitals / V. P. Zhukov, V. A. Gubanov, G. G. Mikhailov, G. P. Shveikin // Powder Metallurgy and Metal Ceramics. - 1988. - Vol. 27, № 4. - P329-334 : il. - Bibliogr. : p. 334 (25 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЗОННАЯ СТРУКТУРА -- КАРБИДЫ -- НИТРИДЫ -- ТИТАН -- ВАНАДИЙ

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10.
Инвентарный номер: нет.
   
   I-98


    Ivanovskii, A. L.
    Chemical binding and electronic structure of fluorite-like zirconium oxynitrides / A. L. Ivanovskii, V. M. Zainullina, S. V. Okatov // Journal of Structural Chemistry. - 2000. - Vol. 41, № 4. - P553-559 : il. - Bibliogr. : p. 559 (27 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИНИТРИДЫ ЦИРКОНИЯ -- ФЛЮОРИТОПОДОБНАЯ СТРУКТУРА
Аннотация: The electronic energy structures of fluorite-like (F) zirconium dioxynitrides F-ZrO2-xNy in Zr-O-N systems were studied by the linear muffin-tin orbital--tight binding (LMTO-TB) ab initio band structure method. The electronic structures of defects (nitrogen atoms and anion vacancies) and their effect on the band structure of F-ZrO2 are discussed; defect clustering and probable reasons for structural ordering in the F-ZrO2-xNy phases are analyzed. Interatomic interaction indices are estimated in terms of Hiickel's semi-empirical band structure method. The cubic structure of zirconium dioxynitrides is stabilized by the formation of new bonding hybrid Zrd-Np states; the role of anion vacancies reduces to providing the optimal population of these states

\\\\expert2\\NBO\\Journal of Structural Chemistry\\2000, V. 41, N 4, p.553-559.pdf
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11.
Инвентарный номер: нет.
   
   I-98


    Ivanovskii, A. L.
    Effect of Al, Si, B, and C Impurities on the Electronic Structure and Bonding of Zirconium Nitride / A. L. Ivanovskii, N. I. Medvedeva, S. V. Okatov // Inorganic Materials. - 2001. - Vol. 37, № 6. - P. 595-602 : il. - Bibliogr. : p. 602 (12 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НИТРИД ЦИРКОНИЯ -- АЛЮМИНИЙ -- КРЕМНИЙ -- КАРБИДЫ ПЕРЕХОДНЫХ МЕТАЛЛОВ
Аннотация: The electronic structure and bonding configuration of cubic (B1 type) ZrN-based substitutional solid solutions containing Al, Si, B, or C atoms on the Zr and/or N sites were investigated using self-consistent linearized muffin-tin-orbital calculations in the atomic-sphere approximation. The total and partial densities of states, cohesion energy of the solid solutions, and charge states of the constituent atoms were evaluated. Interatomic interactions were analyzed using the semiempirical tight-binding method. The results were used to discuss the possible mechanisms of formation of ternary ZrN-based solid solutions and compare their chemical stability

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12.
Инвентарный номер: нет.
   
   I-98


    Ivanovskii, A. L.
    Effect of Vacancies on the Electronic Structure and Bonding of Zirconium Nitride / A. L. Ivanovskii, N. I. Medvedeva, S. V. Okatov // Inorganic Materials. - 2001. - Vol. 37, № 5. - P. 459-465 : il. - Bibliogr. : p.464-465 (29 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТРУКТУРА ЭЛЕКТРОННАЯ -- НИТРИД ЦИРКОНИЯ
Аннотация: The electronic structure and bonding configuration of cubic (B1 type) Zr- and N-deficient zirconium nitride phases were investigated using self-consistent linearized muffin-tin-orbital calculations in the atomic-sphere approximation for a supercell containing eight atoms. Interatomic interactions were analyzed in terms of the crystalline orbital overlap population calculated by the semiempirical tight-binding method. The results are compared with earlier calculations and available experimental data on the electronic structure of nonstoichiometric ZrN

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13.
Инвентарный номер: нет.
   
   I-98


    Ivanovskii, A. L.
    Electronic structure of silicon carbide containing superstoichiometric carbon / A. L. Ivanovskii, N. I. Medvedeva, G. P. Shveikin // Russian Chemical Bulletin. - 1999. - Vol. 48, № 3. - P612-615 : il. - Bibliogr. : p. 615 (9 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД КРЕМНИЯ -- СТЕХИОМЕТРИЯ
Аннотация: Electronic structure of superstoichiometric silicon carbide, β-SiCx>L0 , was studied by the self-consistent ab initio linearized "muffin-tin" orbital method. It is most likely that the formation of β-SiCx>1,0 occurs by replacement of silicon atoms by carbon atoms rather than by insertion of carbon atoms into interstitial lattice sites. The C → Si replacement is accompanied by lattice compression (the equilibrium lattice parameter for a superstoichiometric phase of composition Si0.75CI1.25 is -2% smaller than for SIC). In the presence of superstoichiometric carbon the type of interaction between silicon and carbon atoms changes and additional bonds characteristic of diamond are formed

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14.
Инвентарный номер: нет.
   
   M 46


    Medvedeva, N. I.
    Effect of Chromium on the Electronic Structure of the Cementite Fe3C / N. I. Medvedeva, L. E. Kar'kina, A. L. Ivanovskii // Physics of the Solid State. - 2006. - Vol. 48, № 1. - P15-19 : il. - Bibliogr. : p. 19 (15 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ХРОМ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- ЦЕМЕНТИТЫ
Аннотация: The effect of alloying of the cementite Fe3C with chromium on the band structure, atomic interactions, electric field gradients, and asymmetry parameters for iron nuclei is investigated using the self-consistent full-potential linear muffin-tin orbital (FPLMTO) method. An increase in the cohesive energy for the Fe3C–Cr system indicates an enhancement of the atomic interactions in the lattice of the cementite alloyed with chromium. It is found that the substitution of chromium for iron in the FeII positions containing eight equivalent iron atoms is energetically most favorable

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15.
Инвентарный номер: нет.
   
   M 46


    Medvedeva, N. I.
    Effect of Metal and Carbon Vacancies on the Band Structure of Hexagonal Tungsten Carbide / N. I. Medvedeva, A. L. Ivanovski // Physics of the Solid State . - 2001. - Vol. 43, № 3. - P469-472 : il. - Bibliogr. : p. 472 (26 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД ВОЛЬФРАМА -- ВАКАНСИИ КАРБОНА -- ВАКАНСИИ МЕТАЛЛИЧЕСКИЕ
Аннотация: The band structure of hexagonal tungsten carbide (beta-WC) containing vacancies in metal and carbon sublattices is investigated within the first-principles full-potential linear muffin-tin orbital (LMTO) approach for a model of 16-atom supercells. Specific features of the formation of “vacancy” states are discussed, and the formation energies of defects and their charge states are estimated. The results obtained are compared with previous calculations and available experimental data

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16.
Инвентарный номер: нет.
   
   M 46


    Medvedeva, N. I.
    Electronic Structure of Cubic Silicon Carbide with Substitutional 3d Impurities at Si and C Sites / N. I. Medvedeva, E. I. Yur`eva, A. L. Ivanovskii // Semiconductors. - 2003. - Vol. 37, № 11. - P1243-1246 : il. - Bibliogr. : p. 1245 (19 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД КРЕМНИЯ -- ДОПИРОВАНИЕ -- ПЕРЕХОДНЫЕ МЕТАЛЛЫ
Аннотация: The full-potential linear muffin-tin orbital method is used to calculate the electronic structure and cohesive energies for cubic silicon carbide doped with transition 3d metal impurities (Me = Ti, V, Cr, Mn, Fe, Co, Ni), substituting Si or C at the corresponding sublattice of the atomic matrix. It is established that all 3d impurities mainly occupy silicon sites. For the Ti -->Si substitution, dopant impurity levels are located in the conduction band of SiC, whereas doping silicon carbide with other 3d impurities gives rise to additional donor or acceptor levels in the band gap. For 3C-SiC the effect of impurities on the lattice parameter (with the substitutions Me--> Si) and on the impurity local magnetic moments (with the substitutions Me--> Si, C) is studied

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17.
Инвентарный номер: нет.
   
   M 46


    Medvedeva, N. I.
    Titanium, Vanadium, and Nickel Impurities in 3C-SiC: Electronic Structure and Lattice Relaxation Effects / N. I. Medvedeva, E. I. Yuryeva, A. L. Ivanovskii // Semiconductors. - 2002. - Vol. 36, № 7. - P751-754 : il. - Bibliogr. : p. 754 (16 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД КРЕМНИЯ -- ТИТАН -- ВАНАДИЙ -- НИКЕЛЬ
Аннотация: Variations of chemical bonding and lattice relaxation in cubic silicon carbide in the presence of 3d-series impurity atoms (M = Ti, V, and Ni) were studied within the total-potential version of the method of linear muffin-tin orbitals. Substitution of the silicon atom with M causes a displacement of the closest carbon atoms outward from the impurity atom; the greatest effect is observed for the Ti atom. The conducting properties in doped compounds vary from semiconductor for the titanium atom (electron conduction) and nickel (hole conduction) to metallic in the case of vanadium. Features of chemical bonding were analyzed on the basis of the cohesion energy and charge densities

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18.
Инвентарный номер: нет.
   
   P 36


   
    Peculiarities of Chemical Binding in Anhydrous Lead(II) and Tin(II) Hexacyanoferrates(II,III) [Текст] / V. M. Zainullina, V. P. Zhukov, V. G. Zubkov, A. P. Tyutyunnik, L. G. Maksimova, T. A. Denisova // Journal of Structural Chemistry. - 2004. - Vol. 45, № 2. - С. 201-205. - Библиогр. : с. 205 (7 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ГЕКСАЦИАНОФЕРРАТЫ
Аннотация: The electronic structure and chemical binding of anhydrous lead and tin hexacyanoferrates(II,III) Pb2Fe(CN)6, Pb1.5Fe(CN)6, and Sn2Fe(CN)6 were studied by the linear muffm-tin orbital (tight binding approximation) and extended Hückel theory methods. The general tendencies of variation for the stability of the Pb–N, Sn–N, Fe–C, and C–N bonds were determined for Pb2Fe(CN)6, Pb1.5Fe(CN)6, and Sn2Fe(CN)6 crystals. Peculiarities of Pb(Sn)–N chemical interactions in the structure of the phases have been found

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19.
Инвентарный номер: нет.
   
   P 59


   
    Physico-chemical foundations of using lead and tin(II) ferrocyanides as the precursores for synthesis of molecular magnets [Text] / E. V. Polyakov, L. G. Maximova, T. A. Denisova, V. G. Zubkov, A. P. Tyutyunnick, N. A. Zhuravlev, O. N. Leonidova // Physics and chemistry of novel materials: 4th Bilateral Russian-German Symposium (Febr. 24-March 1, 1999): Progr. and abstr. - 1999. - P2.26
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
Pb -- СВИНЕЦ -- Sn -- ОЛОВО -- ФЕРРОЦИАНИДЫ -- СВОЙСТВА МАГНИТНЫЕ -- МАГНИТНЫЕ СВОЙСТВА -- ФИЗИКО-ХИМИЧЕСКИЕ СВОЙСТВА -- СВОЙСТВА ФИЗИКО-ХИМИЧЕСКИЕ -- ХИМИЯ ТВЕРДОГО ТЕЛА -- СИНТЕЗ

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20.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    Effect of Lattice Vacancies on the Band Structure of the Ag5Pb2O6 Ternary Oxide [Текст] / I. R. Shein, A. L. Ivanovskii // Physics of the Solid State. - 2005. - Vol. 47, № 4. - С. 599-603. - Библиогр. : с. 603 (8 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТРОЙНЫЕ СИСТЕМЫ -- ПОЛИКРИСТАЛЛИЧЕСКИЕ МАТЕРИАЛЫ -- КЕРАМИКА
Аннотация: The effect of structural vacancies in the silver sublattice on the band structure and on the nature of interatomic interactions in the ternary oxide Ag5Pb2O6 is discussed in terms of the results of self-consistent fullpotential linearized muffin-tin orbital (LMTO) calculations.

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