A study of the structure and magnetic properties of FeRh$_{1-x}$Ir$_{x}$ ($x$ = 0.5–1) alloys by first-principles methods

The structure and magnetic properties of FeRh$_{1-x}$Ir$_{x}$ ($x$ = 0.5, 0.625, 0.75, 0.875, and 1) are investigated by first-principles methods using the VASP software package. Two types of structures (CuAu and CsCl) are examined in the study. The equilibrium lattice parameters, total energy, and magnetic moment, as well as the total and partial densities of states for the Fe–Rh–Ir system, are obtained. It is shown that the antiferromagnetic structure with a spin configuration of the AFM-III type is energetically favorable for all the studied alloys.