The effect of exchange-correlation potentials on magnetic properties of Fe-(Ga, Ge, Al) alloys

Abstract

Abstract This work presents a theoretical study of magnetic properties from first-principles calculations for binary Fe100–x Zx type alloys (Z = Ga, Ge, Al) in concentration range of 3.125 < x < 21.875 at.%. The both, general gradient approximation and local density approximation are considered for the exchange-correlation functional. Ab initio calculations are performed for A2 and D03 crystal structures. It is shown that for local density approximation, magnetic moments are found in the better agreement with experimental ones. Using the calculated exchange coupling constants for studied compositions, Curie temperatures were estimated by means of mean field approximation. It was found that the obtained Curie temperatures are in qualitative agreement with the experiment.