Mathematical Modelling

Magnetic properties and electronic structure of half-Heusler alloys $\mathrm{FeRhSb}_{1-x}Z_x$ ($Z = \mathrm{P, As, Sn, Si, Ge, Ga, In, Al}$)

О. O. Pavlukhina^a, V. D. Buchelnikov^a, V. V. Sokolovskiy^a, M. A. Zagrebin^ab, I. S. Zotov<sup>a

a</sup> Chelyabinsk State University, Chelyabinsk, Russian Federation
^b South Ural State University, Chelyabinsk, Russian Federation

Abstract: The electronic structure and magnetic properties of $\mathrm{FeRhSb}_{1-x}Z_x$ ($x = 0, 0,25, 0,5, 0,75, 1$) alloys with $Z = \mathrm{P, As, Sn, Si, Ge, Ga, In, Al}$ are studied by first-principles methods. For all compounds, three cubic phases with different atomic arrangement ($\alpha$, $\beta$, and $\gamma$) are considered. It is shown that the $\beta$-phase is energetically favorable for $\mathrm{FeRhSb}_{1-x}Z_x$ ($x = 0,75, 1$), $\mathrm{FeRhAs}$ and $\mathrm{FeRhSi}$ alloys. For the remaining 29 alloys, the $\gamma$ 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 $\mathrm{FeRhSb}_{0,25}\mathrm{Sn}_{0,75}$, $\mathrm{FeRhGe}$, $\mathrm{FeRhSn}$, and $\mathrm{FeRhSb}_{0,5}\mathrm{Al}_{0,5}$. It has been found that the replacement of the $Z$ element with another $sp$ element allows for the creation of new four-component alloys that exhibit $100~\%$ spin polarization.

Keywords: Heusler alloys, density of electronic states, half-metallic ferromagnets, density functional theory.

UDC: 537.61

MSC: 81-04

Received: 11.10.2024

Language: English

DOI: 10.14529/mmp240404