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    55Mn NMR study of La1-xSrxMnO3: Phase separation [] / K. N. Mikhalev, A. P. Gerashenko, A. V. Ananyev, S. V. Verkhovskii, V. V. Serikov, A. R. Kaul, E. V. Vladimirova, L. L. Surat, B. V. Slobodin // Trends in Magnetism (EASTMAG - 2001): Euro-Asian Symp. (Ekaterinburg, February 27-March 2, 2001): Abstr. book. - 2001. - С. 119. - Bibliogr.: p. 119 (2 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
Mn -- МАРГАНЕЦ -- ЯМР -- ЩЕЛОЧНОЗЕМЕЛЬНЫЕ МЕТАЛЛЫ -- МЕТАЛЛЫ ЩЕЛОЧНОЗЕМЕЛЬНЫЕ -- МАНГАНИТЫ -- Sr -- СТРОНЦИЙ -- SrMnO3 -- КОЛОССАЛЬНОЕ МАГНИТОСОПРОТИВЛЕНИЕ -- МАГНИТОСОПРОТИВЛЕНИЕ КОЛОССАЛЬНОЕ -- ФЕРРОМАГНЕТИКИ -- ФАЗОВЫЕ СООТНОШЕНИЯ -- СООТНОШЕНИЯ ФАЗОВЫЕ -- ЯДЕРНЫЙ МАГНИТНЫЙ РЕЗОНАНС

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   A 60


    Annealing atmosphere effect on superconducting and transporting properties of Bi2(Sr,Ca)3Cu2O8 ceramics [] / M. V. Slinkina, L. I. Volosentseva, G. I. Dontsov, A. S. Zhukovskaya, A. A. Fotiev // Funct. Mater. - 1996. - V. 3, N 3. - С. 272-277

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СВОЙСТВА СВЕРХПРОВОДЯЩИЕ -- СВЕРХПРОВОДЯЩИЕ СВОЙСТВА -- СВОЙСТВА ТРАНСПОРТНЫЕ -- ТРАНСПОРТНЫЕ СВОЙСТВА -- КЕРАМИКА -- ТЕРМООБРАБОТКА -- ОТЖИГ ВЫСОКОТЕМПЕРАТУРНЫЙ -- ВЫСОКОТЕМПЕРАТУРНЫЙ ОТЖИГ -- АТМОСФЕРА ГАЗОВАЯ -- ГАЗОВАЯ АТМОСФЕРА -- СВОЙСТВА ТРОПОСФЕРНЫЕ -- ТРОПОСФЕРНЫЕ СВОЙСТВА -- ДИФФУЗИЯ -- Bi -- Sr -- Ca -- Fe -- Co -- Ni -- Zn -- Ag -- ВИСМУТ -- СТРОНЦИЙ -- КАЛЬЦИЙ -- ЖЕЛЕЗО -- КОБАЛЬТ -- НИКЕЛЬ -- ЦИНК -- СЕРЕБРО
Аннотация: В результате высокотемпературных отжигов в трех газовых атмосферах - на воздухе, в токе аргона и кислорода происходит уменьшение массы и увеличение объема керамики, что приводит к снижению относительной плотности образцов. Влияния атмосферы отжига на эти процессы не выявлено. Сверхпроводящие свойства образцов после термообработок почти не изменились. Изучено влияние атмосферы отжига на диффузионную подвижность катионов Bi, Sr и Ca в однофазной и примесных ионов - Fe, Co, Ni, Zn и Ag в двухфазной керамике. Рассмотрены возможные механизмы этого процесса

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   Z 82

    Zolotukhina, L. V.
    Antiferromagnetic interactions in A3n+3mAn'Mn3m+nO9m+6n oxides (A = Ca, Sr, Ba; A' = Zn, Cu, Ni) [Текст] / L. V. Zolotukhina, E. V. Zabolotskaya, G. V. Bazuev // Zhurnal Fizicheskoi Khimii. - 2004. - Vol. 78, № 10. - С. 1895-1898

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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   P 97

    Pupyshev, A. A.
    Application of negative ions in inductively coupledplasma-mass spectrometry / A. A. Pupyshev, V. T. Surikov // Spectrochimica Acta B. - 2004. - Vol. 59. - P. 1021-1031 : il. - Bibliogr. : p. 1030-1031 (34 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СПЕКТРОМЕТРИЯ ПЛАЗМЕННАЯ -- ТЕРМОДИНАМИКА -- ИОНЫ ОТРИЦАТЕЛЬНЫЕ
Аннотация: The efficiency of the formation of negative background and F(-), Cl(-), Br(-) and I(-) ions in inductively coupled plasma (ICP) was investigated at temperatures ranging from 4000 to 9000 K using thermodynamic simulation. It was shown that the basic negative background ions in ICP, O(-), H(-), OH(-) and probably Ar(-), are in accordance with experiment. The estimated total concentration of negative ions in ICP was found to be four to five orders of magnitude smaller than that of positive ions. The highest efficiency of negative ion formation should be observed for elements having high electron affinity, namely Cl, F, Br and I. However, the detection sensitivity in the negative ion detection mode may be increased slightly as compared with the positive ion detection mode only for fluorine in the temperature range 6000–7000 K. This is in contradiction with experimental results and may be explained by the formation of negative ions behind the skimmer and/or smaller losses of negative ions in the ion beam at low ionic current. The relationship between the efficiency of negative atomic ion formation and electron affinity was determined. This makes it possible to estimate numerically the efficiency of the formation of Ar(-), Na(-) and other negative atomic ions in the ICP. The calculations performed confirmed the experimental data showing that the cation (Ba, Co, Cu, K, Na and Sr) introduced as a chloride does not affect the analytical signal of Cl(-). According to the calculations, high contents of halogens in samples are not expected to alter significantly the contents of F(-), Cl(-), Br(-) and I(-) measured in ICP as analytes. The experimentally observed significant suppression effect of high halogen concentrations may be caused by a shift of equilibrium in reactions of electron addition to halogen atoms behind the skimmer and/or increased negative ion current in the ion beam and accordingly greater losses of analytes

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    Bi13-xMexMo5O34±δ (Me = Mg, Ca, Sr, Ba) solid solutions: synthesis and properties / Z. A. Mikhaylovskaya, E. S. Buyanova, M. V. Morozova, S. A. Petrova, R. G. Zakharov, I. V. Nikolaenko , I. Abrahams // Ionics. - 2015. - Vol. 21, № 8. - С. 2259-2268
Кл.слова (ненормированные):
ВИСМУТ -- МАНГАНИТ ЛАНТАНА -- СПЕКТРОСКОПИЯ
Аннотация: Structural and electrochemical characteristics of substituted bismuth niobates Bi6.95Y0.05Nb2-y My O15.5±δ, where M = Fe or Zr, have been reported. The homogeneity ranges of solid solutions and crystallochemical parameters have been determined by means of X-ray powder diffraction and electron microscopy with X-ray microanalysis. The compatibility of niobates with an electrode material based on lanthanum manganite has been assessed. The electrical conductivity of sintered samples has been studied by impedance spectroscopy. It has been shown that the change of the dopant type does not lead to a noticeable change in conductivity.

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   C 91


    Crystal structure, morphotropic phase transition and luminescence in the new cyclosilicates Sr3R2(Si3O9)2, R=Y, Eu–Lu / A. P. Tyutyunnik, I. A. Leonidov, L. L. Surat, I. F. Berger, V. G. Zubkov // Journal of Solid State Chemistry. - 2013. - Vol. 197. - P447-455 : il. - Bibliogr. : p. 454-455 (71 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
РЕНТГЕНОВСКАЯ ДИФРАКЦИЯ -- СИЛИКАТЫ -- ЛЮМИНЕСЦЕНЦИЯ
Аннотация: A new series of promising luminescent materials, cyclosilicates Sr3R2(Si3O9)2, R=Y, Eu–Lu, has been synthesized via a solid-state reaction. X-ray and neutron powder diffraction studies show that these oxides crystallize in the monoclinic crystal system (S.G. C2/c, Z=4) and have a morphotropic phase transition between Er and Tm compounds followed by a step-like change of the unit cell constants. Isolated [Si3O9] rings located in layers are basic building units and stack with Sr/R layers along the [1 0 ] direction. The rare earth atoms are distributed among three independent Sr/R sites coordinated by 8, 7 and 6 oxygen atoms, and the Sr-R populations change from mixed to 0.5/0.5 over site (1) and full occupation of sites (2) and (3) by Sr and R, respectively, at the transition. Changes of the conformation and mutual arrangement of [Si3O9] rings, as well as exchange of oxygen atoms from the first and the second coordination sphere of two Sr/R sites also feature the phase transition. Luminescence in Sr3Y2(Si3O9)2:Eu3+ under ultraviolet (UV) excitation has been discussed

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   C 91


    Crystal Structures of La1-xSr2+x(GeO4)(V1-xMoxO4) (x=0-0.4) Solid Solutions / V. D. Zhuravlev, V. G. Zubkov, A. P. Tyutyunnik, Yu. A. Velikodnyi, N. D. Koryakin // Russian Journal of Inorganic Chemistry. - 2009. - Vol. 54, № 1. - P134-136 : il. - Bibliogr. : p. 136 (11 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОРТОВАНАДАТ ЛАНТАНА -- ТВЕРДЫЕ РАСТВОРЫ
Аннотация: The phase compositions of theLaVO4–SrMoO4(1) and Sr2GeO4–SrMoO4(2) binary systems, which bound the Sr2GeO4–LaVO4–SrMoO4(3) ternary system, and the LaSr2(VO4)(GeO4)– Sr2GeO4+SrMoO4 section (4) of system 3 are studied at subsolidus temperatures. Systems 1 and 2 consist of a mixture of the initial compounds, and the La1 –xSr2 + x(GeO4)(V1 – xMoxO4) (where 0 ≤ x ≤ 0.4) region of substitutional solid solutions with a palmierite structure is formed in system 3. The unit cell parameters of the solid solutions are determined. The distribution of the lanthanum and strontium cations over two positions of the cationic sublattice is described

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   Z 18

    Zainullina, V. M.
    Defect Clusterization and Transport Properties of Oxide and Fluoride Ionic Conductors with Fluorite Structure: Quantum-Chemical Approach / V. M. Zainullina, V. P. Zhukov // Physics of the Solid State. - 2001. - Vol. 43, № 9. - P1686-1699 : il. - Bibliogr. : p. 1699 (67 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТРАНСПОРТНЫЕ СВОЙСТВА -- ПРОВОДНИКИ ОКСИДНЫЕ -- ПРОВОДНИКИ ИОННЫЕ -- КЛАСТЕРИЗАЦИЯ
Аннотация: Systematic studies of the effect of point defects on the electronic structure, chemical bond, and ionic conduction of classical ionic conductors MeF2 (Me = Ca, Sr, Ba, Pb), ZrO2–CaO, ZrO2–Y2O3, and delta-Bi2O3 are carried out using the nonempirical LMTO method in the tight-binding approximation and using Huckel’s semiempirical method. The energies of formation and interaction of anti-Frenkel defects are calculated. The effect of defect clusterization in these compounds is detected. This effect is responsible for the emergence of the superionic state and anomalous physicochemical properties of the given solid electrolytes. The nature of instability of the fluorite structure is studied, and methods of its stabilization are proposed. The mechanisms and energetics of ionic transport in oxide and fluoride conductors with fluorite structure are investigated

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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

ББК 54
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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10.

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   P 80

    Polyakov, E. V.
    Effect of Inorganic Anions on the Physicochemical State of Radionuclides in Process Freshwater Basins at the Mayak Production Association / E. V. Polyakov, G. N. Ilves // Radiochemistry. - 2001. - Vol. 43, № 5. - P532-539 : il. - Bibliogr. : p. 538-539 (28 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
РАДИОНУКЛИДЫ -- СОРБЦИЯ
Аннотация: Published data on the speciation of microcomponents and radionuclides (calcium, strontium, plutonium, and americium) in the water and bottom sediments of selected process water basins at the Mayak Production Association were discussed in terms of the model of the sorption behavior of a sorbate existing in several forms. It was shown that distribution of calcium, 90Sr, and natural isotopes of strontium does not contradict the views on formation of Ca2+, CaSO4 0 , Sr2+, SrSO4 0 , Sr[SO4]2(2) ionic and molecular species and of colloidal sulfate (CaSO4 .2H2O) at selected sites of the water basin. By combining these factors it is possibleto explain the variation in the distribition coefficients of Ca, Sr, Pu, and Am in the water3bottom sedimentssystem in terms of the model of ion-exchange sorption in the presence of nonsorbable nonequilibrium colloid

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11.

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    Electrochemical characteristics, thermal and chemical compatibility in the La0.7Sr0.3CoO3 electrode-gamma-BIFEVOX electrolyte system / E. S. Buyanova, R. R. Shafigina, M. V. Morozova, Yu. V. Emel'yanova, V. V. Khisametdinova, V. M. Zhukovskii, S. A. Petrova, N. V. Tarakina // Russian Journal of Inorganic Chemistry. - 2013. - Vol. 58, № 5. - P554-558
Кл.слова (ненормированные):
ХИМИЧЕСКАЯ СОВМЕСТИМОСТЬ -- КОМПОЗИТНЫЙ ЭЛЕКТРОД -- ЭЛЕКТРОХИМИЧЕСКИЕ ХАРАКТЕРИСТИКИ -- ТЕТРАГОНАЛЬНАЯ ФАЗА

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12.

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   Z 18

    Zainullina, V. M.
    Electronic and magnetic structures and conductivity of strontium ferrite. An ab initio LSDA + U approach [Текст] / V. M. Zainullina, M. A. Korotin, V. L. Kozhevnikov // Russian Journal of Electrochemistry. - 2007. - Vol. 43, № 5. - С. 570-575. - Библиогр. : с. 575 (16 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФЕРРИТ СТРОНЦИЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА
Аннотация: Using the first-principle nonempirical linear muffin-tin orbital method in the tight-binding approximation (TB-LMTO) to the LSDA + U approximation, the electronic and magnetic structures and defect formation in strontium ferrite Sr3Fe2O6 are studied. It is found that Sr3Fe2O6 is a G type antiferromagnetic with the semiconductor electronic structure. The calculated band gap of 1.82 eV agrees well with experimental value (~2 eV). The ferrite spectrum corresponds to that of a semiconductor with a band gap of charge transfer. Iron ions in Sr3Fe2O6 are in a high-spin state and have configuration t2g↑3 eg↑2 eg↓1. The calculated local magnetic moment on the iron ions is 3.9μB. The presence of iron ions with a magnetic moment approaching 4μB in Sr3Fe2O6 is explained by strong hybridization of 3d orbitals of iron and 2p orbitals of oxygen. The high-spin state of iron ions is described by d5+d6L states with predominant contribution d6L, where L is a hole on oxygen. Based on ab initio LSDA + U calculations, various types and configurations of defects in the oxygen sublattice (oxygen vacancies, anti-Frenkel defects) are studied and a model for ionic transport in Sr3Fe2O6is proposed

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13.

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   L 55

    Leonidov, I. A.
    Electronic Conductivity of Sr3 - 3xLa2xvacancyx(VO4)2 Solid Solutions / I. A. Leonidov, O. N. Leonidova, V. K. Slepukhin // Inorganic Materials. - 2000. - Vol. 36, № 1. - P. 72-75 : il. - Bibliogr. : p. 75 (8 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ ПРОВОДИМОСТЬ -- РАСТВОРЫ ТВЕРДЫЕ -- ВАНАДАТЫ -- СТРОНЦИЙ -- ЛАНТАН
Аннотация: The electronic conductivity of Sr 3 3xLa2x[vacancylx(VO4)2 solid solutions was measured at oxygen pressures from 10 -13 tO 105 Pa and temperatures from 1070 to 1270 K, and their band gap was determined as a function of composition. The activation energy (~2.85 eV) and enthalpies of electron generation (=,4.2 eV) and migration (~-0.75 eV) were determined. A correlation between the band gap and electronic conductivity of the solid solutions was revealed

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14.

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   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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15.

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   S 53

    Shein, I. R.
    Electronic properties of superconducting ternary alloys (Ca,Sr,Ba)(Ga1-xSix)2 with AlB2-like structure [Текст] / I. R. Shein, N. I. Medvedeva, A. L. Ivanovskii // Computational Materials Science. - 2006. - Vol. 36, № 1-2. - С. 203-206. - Bibliogr. : p. 205-206 (16 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- СИЛИЦИДЫ -- СВЕРХПРОВОДИМОСТЬ
Аннотация: The electronic properties of superconducting ternary silicides M(Ga1-xSix)2 with M = Ca, Sr and Ba are studied as a function of x (0.35 6<= x<= 6 0.75) by using density functional calculations within the Korringa–Kohn–Rostoker coherent potential—atomic sphere approximation (KKR-CPA-ASA). Our results show that the changes of density of states from x at the Fermi level in Ca-, Sr- and Ba-containing systems are completely different and are mostly dictated by the Ga and Si states

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16.

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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17.

Инвентарный номер: нет.

   E 43


    Electronic structure and chemical bonding in yttrium dicarbide and strontium dicarbide / V. P. Zhukov, D. L. Novikov, N. I. Medvedeva, V. A. Gubanov // Journal of Structural Chemistry. - 1989. - Vol. 30, № 4. - P553-559 : il. - Bibliogr. : p. 558-559 (11 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДИКАРБИД ИТТРИЯ -- ДИКАРБИД СТРОНЦИЯ -- МЕТОД ДИСКРЕТНОГО ВАРЬИРОВАНИЯ
Аннотация: The energy band structure of yttrium dicarbide and strontium dicarbide has been investigated by the nonempirical LMTO band method and the Xalfa-discrete-variation cluster method. Calculations have been performed by the Xalfa-DV method for cluster models with the formulas (Y6C2) 10+ and (Sr6C2)10+ and contour maps of the molecular orbitals of the clusters have been constructed. The results of the calculations have been used to analyze the chemical bonding and some physicochemical properties. It has been shown that the bonding between the C2(2-) grouping and the neighboring yttrium and strontium atoms is effected mainly by a 4dY, 2pC group orbital, which appears in the composition of the band of the metallic states. An expansion for the instability of the crystal structure of SrC 2 has been given

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18.

Инвентарный номер: нет.

   E 43


    Electronic structure and electron-phonon interactions in layered LixNbO2 and NaxNbO2 [Text] / D. L. Novikov, V. A. Gubanov, V. G. Zubkov, A. J. Freeman // Physical Review B: Condensed Matter. - 1994. - V. 49, N 22. - P15830-15835 . - ISSN 0163-1829

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ХИМИЯ -- LixNbO2 -- NaxNbO2 -- ОКСОНИОБАТ ЛИТИЯ -- ОКСОНИОБАТ НАТРИЯ -- СТРУКТУРА ЭЛЕКТРОННАЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- ЭЛЕКТРОННО-ФОНОННОЕ ВЗАИМОДЕЙСТВИЕ -- ВЗАИМОДЕЙСТВИЕ ЭЛЕКТРОННО-ФОНОННОЕ
Аннотация: Structural, luminescence, and electronic properties of the family of alkaline metal-strontium cyclotetravanadates M2Sr(VO3)4, M=Na, K, Rb, and Cs have been characterized by means of elemental analyses, x-ray powder diffraction, neutron diffraction, electron diffraction, infrared, Raman, photo, x rays, pulse cathode beam excitation, x-ray photoelectron spectroscopy and band structure calculations. The M2Sr (VO3)4 system have tetragonal structures Na-, K-, Rb-P4/nbm and Cs-P4/mmm, with a=10.63449(4), 10.94106(6), 11.08889(8), 7.9183(3) and c=4.96205(4), 5.31600(4), 5.46682(8), 5.5778(3) Å, respectively. The main structural feature of M2Sr(VO3)4 is tetracyclic [V4O12] units. When going from Na2Sr(VO3)4 to Cs2Sr(VO3)4 do the coordination polyhedron around the alkaline metal change continuously from an octahedron to a hexagonal prism and that around the strontium from a square antiprism to a square prism. The hybridized O 2p-V 3d states of tetracyclic [V4O12] units have a dominant influence on the electronic structure of these compounds. All M2Sr(VO3)4 are semiconducting with a decreasing LDA band gap (Ea) from 2.02 for Na2Sr(VO3)4 to 1.56 eV for Cs2Sr(VO3)4

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19.

Инвентарный номер: нет.

   E 43


    Electronic structure and magnetic properties of double perovskites Sr2FeMO6 (M = Sc, Ti, ..., Ni, Cu) according to the data of FLAPW-GGA band structure calculations / V. V. Bannikov, I. R. Shein, V. L. Kozhevnikov, A. L. Ivanovskii // Journal of Structural Chemistry. - 2008. - Vol. 49, № 5. - P781-787 : il. - Bibliogr. : p. 786-787 (23 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
Sr2FeMO6 -- ДВОЙНЫЕ ПЕРОВСКИТЫ -- МАГНЕТИЗМ -- МОДЕЛИРОВАНИЕ
Аннотация: Changes in the electronic structure and magnetic characteristics of Sr2FeMO6 double perovskites were studied by the FLAPW-GGA ab initio band structure method in relation to the type of the cation M = Sc, Ti, ..., Ni, Cu

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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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