First-principles study of the structure and properties of Fe-Rh-Ir alloys

Abstract

Abstract The magnetic and structural properties of FeRh1-xIrx (x = 0.125, 0.25, 0.375, and 0.5) alloys were studied using ab initio calculations. The two structure types (CuAu and CsCl) were considered. The equilibrium lattice parameters, total energy and magnetic moments as well as total and partial densities of states for Fe-Rh-Ir with different magnetic ordering were obtained. It is shown that the CuAu-type structure with AF-III configuration is energetically favourable for all compositions under study. The spin polarization at the Fermi level for FeRh0.125Ir0.875 ordered ferromagnetically is found to be 85 %.