First-principles calculations of magnetic and hyperfine properties of Fe/Cu(001) multilayers

Abstract The discrete variational method (DVM) in the framework of the local spin density approximation (LSDA) has been employed to study the magnetic and hyperfine properties of 3–5 layers of FCC Fe on a Cu(0 0 1) substrate. Both ferromagnetic (FM) and antiferromagnetic (AFM) couplings of the iron layers have been considered. Magnetic hyperfine fields (HF) were also calculated. The Fermi contribution to the HF was considered for all the layers, and the diploar contribution for the interface and surface. The results show that the dipolar contribution is not negligible at the surface layers.