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Structural, Electronic and Magnetic Properties of Mn2Co1-xVxZ (Z = Ga, Al) Heusler Alloys: An Insight from DFT Study
Автор(ы)
Fatima U. Abuova
Талгат Муратович Инербаев
Aisulu U. Abuova
N. A. Merali
Nurgul S. Soltanbek
Marina Seredina
Vladimir V. Khovaylo
Дата публикации
8 декабря 2021 г.
Тип
journal article
Издатель
Multidisciplinary Digital Publishing Institute
Журнал
Том
7
Выпуск
12
Первая страница
159
Последняя страница
159
ISSN
2312-7481
Аннотация
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.
Области науки (FoS)