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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
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ЭЛЕКТРОННАЯ СТРУКТУРА, МАГНИТНЫЕ СВОЙСТВА И СТАБИЛЬНОСТЬ СПЛАВОВ ГЕЙСЛЕРА Mn 2 Co 1−x V x Z (Z = Al, Ga)
(2021-03-18)
Fatima U. Abuova
;
Talgat M. Inerbaev
;
Aisulu U. Abuova
;
Г. A. Қаптағай
;
Н. А. Мерәл
Two sets of Heusler alloys of the type Mn 2 Co 1−x V x Z (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.
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Theoretical study of the Ni–C system in the pressure range of 0–100 GPa
(2021-12-30)
Aisulu U. Abuova
;
Талгат Муратович Инербаев
;
Fatima U. Abuova
;
G. A. Kaptagay
This work is devoted to the search for stable compounds and structures in the Ni–C system in the pressure range of 0–100 GPa. Based on the density functional theory, a search for stable compounds and structures in the Ni–C system was carried out using modern algorithms for predicting crystal structures. As a result, one stable intermediate compound Ni3C with the structure of cementite, previously synthesized at 184 GPa, was revealed. Ni3C nickel carbide is dynamically stable, which is confirmed by the absence of imaginary modes in the phonon spectra. According to the results obtained, Ni3C is formed by the reaction of 3Ni + C ↔ Ni3Cabove 23 GPa and is stable up to at least 100 GPa. Spin-polarized calculations showed that the Ni3C has no magnetic moment in the entire pressure range. For carbon-rich compounds, performed calculations on the crystal structure prediction did not reveal any phase that would be energetically favorable relative to amixture of pure nickel and carbon. Also, it was shown that the most energetically favorable modification of metastable carbide Ni7C3 is orthorhombic Ni7C3-Pbca.
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