Real-space approach to the calculation of magnetocrystalline anisotropy in metals

Abstract

We have implemented the fully relativistic and spin-polarized extension of the locally self-consistent multiple-scattering method. We have calculated the spin and orbital magnetic moments and magnetocrystalline anisotropy energy of Fe, Ni, and Co in the face-centered-cubic (fcc) and hexagonal-close-packed (hcp) crystal structures. We have obtained fast convergence of these quantities in real space. Moreover, these results compare favorably with the results of conventional k-space methods.