Electronic Structure and Magnetic Properties of FeRhSn1 − xZx Alloys (Z = Ge, Si, Sb): First Principles Studies

—Magnetic properties and electronic structure inherent in FeRhSn 1 − x Z x alloys ( x = 0, 0.25, 0.5, 0.75, 1) have been studied with the use of first-principles methods in an environment of a VASP software package. It is shown that the γ-phase is energetically favorable in the case of all the alloys, except for the FeRhSi alloy, for which the β-phase is the equilibrium one. It has been shown that the addition of a fourth element to a three-component alloy leads to a change in the position of the valence band and conduction band with respect to the Fermi level, which makes it possible to obtain novel four-component alloys exhibiting an entirely overwhelming spin polarization. It is shown that the FeRhSn 1 − x Ge x alloy ( x = 0, 0.25, 0.5, 0.75, 1), FeRhSn 1 − x Si x alloy ( x = 0, 0.25, 0.5, 0.75), and FeRhSn 1 − x Sb x alloy ( x = 0, 0.25) represent halfmetallic ferromagnets.