Особенности электронной структуры интерметаллических соединений CeNi-=SUB=-4-=/SUB=-M (M=Fe, Co, Ni, Cu)

The evolution of the electronic structure of CeNi_4M (M = Fe, Co, Ni, Cu) intermetallics depending on the type of nickel substitutional impurity is explored. We have calculated band structures of these compounds and considered options of substituting one atom in nickel 3 d sublattice in both types of crystallographic positions: 2 c and 3 g . The analysis of total energy self-consistent calculations has shown that positions of 2 c type are more energetically advantageous for single iron and cobalt impurities, whereas a position of 3 g type is better for a copper impurity. The Cu substitutional impurity does not change either the nonmagnetic state of ions or the total density at the Fermi level states. Fe and Co impurities, on the contrary, due to their considerable magnetic moments, induce magnetization of 3 d states of nickel and cause significant changes in the electronic state density at the Fermi level.

X-ray spectroscopy study of ThO2 and ThF4

The structure of the X-ray photoelectron, X-ray O(F)Ka-emission spectra from ThO2 and ThF4 as well as the Auger OKLL spectra from ThO2 was studied. The spectral structure was analyzed by using fully relativistic cluster discrete variational calculations of the electronic structure of the ThO8 D4h) and ThF8 (C2) clusters reflecting thorium close environment in solid ThO2 and ThF4. As a result it was theoretically found and experimentally confirmed that during the chemical bond formation the filled O(F)2p electronic states are distributed mainly in the binding energy range of the outer valence molecular orbitals from 0-13 eV, while the filled O(F)2s electronic states - in the binding energy range of the inner valence molecular orbitals from 13-35 eV. It was shown that the Auger OKLL spectral structure from ThO2 characterizes not only the O2p electronic state density distribution, but also the O2s electronic state density distribution. It agrees with the suggestion that O2s electrons participate in formation of the inner valence molecular orbitals, in the binding energy range of 13-35 eV. The relative Auger OKL2-3L2-3 peak intensity was shown to reflect quantitatively the O2p electronic state density of the oxygen ion in ThO2.

Valence electronic state density in thorium dioxide

This work analyses the fine low energy (0-40 eV) X-ray photoelectron spectra of ThO2, taking into account relativistic X?-discrete variation electronic structure calculations for the ThO8 (D4h) cluster reflecting thorium's close environment in ThO2. As a result, it was theoretically shown and experimentally confirmed that Th5f electrons in ThO2 can participate directly (~0.6 Th5f electrons) in chemical bond formation.Th6p electrons were shown to be a significant part (~0.44 Th6p electrons) not only of inner valence molecular orbitals, but to play a significant role in outer valence molecular orbitals formation, as well. Inner valence molecular orbitals composition and sequent order were established to belong to the binding energy range of 13 eV to 40 eV. The valence electronic state density in the range of 0-40 eV in ThO2 was also calculated. For the first time, these data allowed an interpretation of the fine X-ray photoelectron spectra (0-40 eV) and high resolution O4,5(Th) X-ray emition spectral structure (~60 - ~85 eV) of ThO2.

Influence of structural changes on electrical and magnetic properties of the Co84Fe5,3Si8,5B2,2 amorphous alloy

The crystallization process of the Co84Fe5.3Si8.5B2.2 amorphous alloy examined by differential scanning calorimetry (DSC) exhibits three exothermal steps at Tcr1=649K, Tcr2=800K, and Tcr3=838K. The rate constants of the first relaxation process (determined at 598K and 623K) are k1=5*10-4 s and k2=8*10-4 s and the corresponding activation energy Ea1=26.23 kJ/mol. The data for the relaxation process before the second crystallization step (determined at 683K and 713K) are k3=14.5*10-4 s and k4=17.5*10-4 s and the corresponding activation energy Ea2=60.0 kJ/mol. The process of structural relaxation in non-isothermal and isothermal conditions was studied by analysis of the results of measurements of the thermo electromotive force (TEMF). From the change of the temperature coefficient of TEMF that follows each annealing process, the relative electronic state density changes at the Fermi level were determined: ?N21/N2=5,45%, ?N22/N2=5,76%, ?N23/N2=7,57% and ?N24/N2=9,85%.