Effect of Fe partial substitution for Co on the magnetic properties of Y(Co,Fe)5 from first-principles

Abstract

The structure, magnetization and exchange interaction in Y(Co1−xFex)5 with x=0 to 0.3 are studied from a first-principles density functional calculation. The cohesive energy calculations indicate that Fe prefers to occupy the 3g site and the lattice constants increase with Fe Content. The magnetization increases from 7.50 to 8.97μB with increasing x from 0 to 0.3 as the calculations show that Fe has a much larger moment (about 2.4μB) than that of Co (about 1.5μB). The exchange parameters between Fe and Co are larger than those for Co–Co and Fe–Fe pairs, and are responsible for the higher TC of Y(Co1−xFex)5. The estimated TC from the calculated exchange parameters increases from about 1065 to 1298 K with increasing x from 0 to 0.3 using a multisublattices mean-field model.