First-principles investigations of the 3d, 4d, and 5d effect on transition metals substitutions for Fe on the electronic and magnetic properties of Fe48.15TM1.85 Al50

Abstract

Density functional theory calculations have been performed to study the effect of substitution of 3d, 4d and 5d transition metals for Fe on the electronic structure and magnetic properties of the compounds Fe48.15TM1.85Al50 (where TM = Mn, Co, Tc, Ru, Rh, Re, Os, and Ir) with B2 structure. For calculations, the full potential linearized augmented plane wave (FP-LAPW) method was employed as implemented in the Wien2k code. The calculated cohesive energy indicates that all the studied compounds are more stable in the ferromagnetic state. The results have shown that the ternary alloying additions in Fe50Al50 perturbed the shape of the charge distribution around Fe and Al atoms and the character of the chemical bond between Fe–Fe and Fe–Al atoms. TM atoms with seven valence electrons collaborate to slightly increase the total magnetic moment (M) of the compound, while M tends to decrease for TM atoms with eight and nine valence electrons. The magnetic moments of Fe atoms are strongly dependent on the type of TM atom and of the local environments of the Fe site.