Structural, magnetic and electronic properties of Fe-Ga-Tbx (0 ≤ x ≤ 1.85) alloys: Density-functional theory study

Abstract The structural, magnetic and electronic properties of Fe-Ga-Tbx (0 ≤ x ≤ 1.85) alloys have been studied by means of density functional theory. It was shown that the addition of Tb atoms into Fe–Ga alloy increases the lattice parameter and the magnetostriction. The largest value of tetragonal magnetostriction is observed for the composition Fe79.69Ga19.53Tb0.78 with a value of 596 ppm from the simulation. From the Density of States calcualtions, the increase in magnetostriction is attributed to the presence of nonbonding states around the Fermi level. The simulated Curie temperature of the studied compositions was in good agreement with the available experimental data.