Screened real-space study of the magnetic properties of Ni

摘要

We have implemented screening in the fully relativistic spin-polarized version of the real-space Korringa-Kohn-Rostoker (KKR) band-structure method. Exploiting the resulting sparsity of the KKR matrix, we were able to accelerate the matrix inversions considerably. The factors determining the convergence of the method as a function of atoms in the cluster are discussed, and we show results obtained for the magnetic and orbital moment of elemental Ni. [References: 13]