Electronic Structure and Magnetic Properties of FeRhSn<sub>1 – <i>x</i></sub><i>Z<sub>x</sub></i> (<i>Z</i> = Ge, Si, Sb): Ab Initio Study

Abstract

Abstract—Magnetic properties and electronic structure of FeRhSn1 – xZx alloys (x = 0, 0.25, 0.5, 0.75, 1) have been investigated by first-principles methods using the VASP software package. It is shown that for all alloys the γ phase is energetically favorable, except for the FeRhSi alloy, for which the β phase is equilibrium. It is shown that the addition of a fourth element to a three-component alloy leads to a change in the position of the valence zone and conduction zone relative to the Fermi level, which makes it possible to obtain new four-component alloys possessing one hundred percent spin polarization. It is shown that FeRhSn1 – xGex (x = 0, 0.25, 0.5, 0.75, 1), FeRhSn1 – xSix (x = 0, 0.25, 0.5, 0.75) and FeRhSn1 – xSbx (x = 0, 0.25) alloys are half-metallic ferromagnets.