Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет

Постоянный URI для этого сообществаhttps://cris.qyzpu.kz/handle/123456789/1

Просмотр

Фильтры

2020 - 20212

Настройки

Автор: search.filters.author.Nurgul S. SoltanbekЯзык: Английский

Результаты поиска

Показано: 1 - 2 из 2
  • Загрузка...
    Изображение-миниатюра
    Некоторые метрики заблокированы вашими 
    настройками согласия
    Тип записи:Публикация,
    ELECTRONIC STRUCTURE, MAGNETIC PROPERTIES AND STABILITY OF HEUSLER ALLOYS Mn2Co1−x VxZ (Z = Al, Ga)
    (2020-12-30)
    Fatima U. Abuova
    ;
    Талгат Муратович Инербаев
    ;
    Aisulu U. Abuova
    ;
    G. A. Kaptagay
    ;
    N. A. Merali
    Two sets of Heusler alloys of the type Mn2Co1−xVxZ (Z = Al, Ga) were studied by computer simulation methods using density functional theory. Changes in the absolute value and direction of the lattice ions' magnetic moments are investigated depending on the chemical composition. Topological analysis of the charge distribution on the crystal lattice atoms is carried out to explain the results obtained. It is shown that changes in the magnetic properties are determined by the system's charge ions' states. The fundamental difference between Al- and Ga-containing alloys is Ga ions' ability, in contrast to Al ions, to change their charge state as the vanadium concentration increases, which gives an additional degree of freedom for modifying the electronic structure of the studied compounds.
    Цитирования (OpenAlex) 1Цитирования (OpenCitations) 1
  • Загрузка...
    Изображение-миниатюра
    Некоторые метрики заблокированы вашими 
    настройками согласия
    Тип записи:Публикация,
    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.
    Цитирования (OpenAlex) 13Цитирования (OpenCitations) 10