Жарияланымдар / Публикации

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Язык: search.filters.language.АнглийскийТема: search.filters.subject.electronic structure

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    Structural, Electronic and Magnetic Properties of Mn2Co1-xVxZ (Z = Ga, Al) Heusler Alloys: An Insight from DFT Study
    (Multidisciplinary Digital Publishing Institute, 2021-12-08)
    Fatima U. Abuova
    ;
    Талгат Муратович Инербаев
    ;
    Aisulu U. Abuova
    ;
    N. A. Merali
    ;
    Nurgul S. Soltanbek
    Structural, electronic, and magnetic properties of Mn2Co1-xVxZ (Z = Ga, Al, x = 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case of L21 (space group Fm3¯m), L21b (L21 structure with partial disordering between Co and Mn atoms) and XA (space group F4¯3m) structures. It was found that the XA structure is more stable at low V concentrations, while the L21 structure is energetically favorable at high V concentrations. A transition from L21 to XA ordering occurs near x = 0.5, which qualitatively agrees with the experimental results. Comparison of the energies of the L21b and XA structures leads to the fact that the phase transition between these structures occurs at x = 0.25, which is in excellent agreement with the experimental data. The lattice parameters linearly change as x grows. For the L21 structure, a slight decrease in the lattice constant a was observed, while for the XA structure, an increase in a was found. The experimentally observed nonlinear behavior of the lattice parameters with a change in the V content is most likely a manifestation of the presence of a mixture of phases. Almost complete compensation of the magnetic moment was achieved for the Mn2Co1-xVxZ alloy (Z = Ga, Al) at x = 0.5 for XA ordering. In the case of the L21 ordering, it is necessary to consider a partial disorder of atoms in the Mn and Co sublattices in order to achieve compensation of the magnetic moment.
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    Magnetic anisotropy and stability of Fe3Ga compounds
    (L. N. Gumilyov Eurasian National University, 2021-12-10)
    Талгат Муратович Инербаев
    ;
    Aisulu U. Abuova
    ;
    Alma K. Dauletbekova
    ;
    Fatima U. Abuova
    ;
    G. A. Kaptagay
    The magnetic anisotropy energy and the stability of crystal modifications of D0 3 and L2 1 of Fe 3 Ga compounds are studied with the density functional theory methods. The magnetic anisotropy energy of the D0 3 structure is more than twice the same value for the L2 1 structure. The features in the electronic structure lead to the difference in the magnitude of spin-orbit interaction, explaining the found effect. The L2 1 structure is more thermodynamically stable in the entire range of the considered pressures. Under pressure, the considered crystal modifications of Fe 3 Ga lose their stability due to the appearance of imaginary frequencies in their phonon spectra.