First principle calculations of FePt, CoPt, Co3Pt and Fe3Pt alloys

This paper uses two different electronic structure methods to study Fe/Pt and Co/Pt alloys. The first approach, based upon pseudopotentials, is the Vienna ab-initio simulation program (VASP) that is particularly efficient at calculating the structural properties of periodic ordered solids and provides an accurate evaluation of the electronic energy and forces. This method also calculates lattice constants and magnetic moments of the alloys which agree well with experimentally measured quantities. The second approach is the layer Korringa Kohn Rostoker (LKKR) method that treats substitutionally disordered alloys with multiple scattering approach under the coherent potential approximation. Calculated results show that in FePt and CoPt alloys, the Pt layer induced moments are coupled ferromagnetically to the Fe and Co layers and the uniaxial anisotropies are quite large.