Energy functional dependence of exchange coupling and magnetic properties ofFe∕Nbmultilayers

Abstract

We present an ab initio calculation of the exchange coupling for $\mathrm{Fe}∕\mathrm{Nb}$ multilayers using the self-consistent full-potential linearized augmented plane-wave method. The exchange correlation potential has been treated in the local spin density approximation (LSDA) as well as generalized gradient approximation (GGA). We find that for the LSDA as well as the GGA the exchange coupling oscillates with a period of $6.0\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}}$ of Nb spacer thickness which is close to the experimental value in the pre-asymptotic region. This is also close to the earlier calculated period (i.e., $4.5\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}}$) by augmented spherical wave method. The LSDA shows antiferromagnetic coupling for 2 and $5\phantom{\rule{0.3em}{0ex}}\mathrm{Nb}$ monolayers but the GGA shows the ferromagnetic coupling for all Nb spacer layers. The period of oscillation is found to be in good agreement with the period calculated using the Ruderman-Kittel-Kasuya-Yosida and quantum well models. The magnetic moment of Fe is found to be higher in the GGA than the LSDA. Fe magnetic moment also shows strong oscillations as a function of the spacer layer thickness, in agreement with the experimental results. We find that the GGA results show better agreement with the experiment than the LSDA results.