Magnetic moments and exchange interaction in Sm(Co, Fe)5 from first-principles

Abstract The electronic structure, magnetization and exchange interaction in Sm(Co1−xFex)5 with x = 0–1 are studied from a first-principles density functional calculation. The dependence of the magnetization on Fe content shows a 3d-like Slater–Pauling relationship in these alloys. As the Fe content x increases from 0 to 1.0, the magnetization increases from 7.8 μB to 10.6 μB (x = 0.8) and then decreases to 10.0 μB (x = 1). The effective exchange interaction parameters show a peak value around x = 0.6, which is ascribed to the exchange parameters between Fe and Co being larger than those for Co–Co and Fe–Fe pairs. The estimated TC from the calculated exchange parameters range between 890 K and 1357 K in Sm(Co1−xFex)5 using a multi-sublattices mean field model.