Magnetic properties and electronic structure of half-Heusler alloys FeRhSb1-xZx (Z = P, As, Sn, Si, Ge, Ga, In, Al)
Автор: Pavlukhina O.O., Buchelnikov V.D., Sokolovskiy V.V., Zagrebin M.A., Zotov I.S.
Рубрика: Математическое моделирование
Статья в выпуске: 4 т.17, 2024 года.
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The electronic structure and magnetic properties of FeRhSbZ ( = 0, 0,25, 0,5, 0,75, 1) alloys with = P, As, Sn, Si, Ge, Ga, In, Al are studied by first-principles methods. For all compounds, three cubic phases with different atomic arrangement (, , and ) are considered. It is shown that the -phase is energetically favorable for FeRhSbP( = 0,75, 1), FeRhAs and FeRhSi alloys. For the remaining 29 alloys, the phase is more energetically stable. The values of equilibrium lattice parameters and magnetic moments of stoichiometric ternary alloys are in good agreement with the literature values collected from other theoretical studies. The half-metallic ferromagnetic behavior is predicted for FeRhSbSn, FeRhGe, FeRhSn, and FeRhSbAl. It has been found that the replacement of the element with another element allows for the creation of new four-component alloys that exhibit 100 % spin polarization.
Heusler alloys, density of electronic states, half-metallic ferromagnets, density functional theory
Короткий адрес: https://sciup.org/147245974
IDR: 147245974 | DOI: 10.14529/mmp240404
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