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

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 mu(B) to 10.6 mu(B) (x = 0.8) and then decreases to 10.0 mu(B) (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 T-C from the calculated exchange parameters range between 890 K and 1357 K in Sm(Co1-xFex)(5) using a multi-sublattices mean field model. (C) 2010 Elsevier B.V. All rights reserved.