Magnetic Properties and Electronic Structure of Half-Heusler Alloys FeRhSb_1-xZ_x (Z = P, As, Sn, Si, Ge, Ga, In, Al)

The electronic structure and magnetic properties of FeRhSb_1-xZ_x (x = 0, 0,25, 0,5, 0,75, 1) alloys with Z = 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 FeRhSb_1-xP_x(x = 0,75, 1), FeRhAs and 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 FeRhSb_0,25Sn_0,75, FeRhGe, FeRhSn, and FeRhSb_0,5Al_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.

References

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