Magnetic Properties and Electronic Structure of Half-Heusler Alloys FeRhSb1-xZx (Z = P, As, Sn, Si, Ge, Ga, In, Al)

The electronic structure and magnetic properties of FeRhSb 1-x Z 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 (α, β, and γ) are considered.It is shown that the β-phase is energetically favorable for FeRhSb 1-x P x (x = 0,75, 1), FeRhAs and FeRhSi alloys.For the remaining 29 alloys, the γ 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 0,25 Sn 0,75 , FeRhGe, FeRhSn, and FeRhSb 0,5 Al 0,5 .It has been found that the replacement of the Z element with another sp element allows for the creation of new fourcomponent alloys that exhibit 100 % spin polarization.