Screened real-space Korringa-Kohn-Rostoker description of the relativisticand magnetic properties of transition metals

The use of the relativistic and spin-polarized real-space Korringa-Kohn-Ros toker (KKR) method is limited to small systems (less than 100 atoms). This is due to the prohibitively large CPU times needed for the inversion of the KKR matrix. To study systems of more than a thousand atoms, we have implem ented the concept of a screened reference medium, within the fully relativi stic spin-polarized version of the real-space locally self-consistent multi ple-scattering method (LSMS). The LSMS method makes use of a local interact ion zone (LIZ) for solving the quantum mechanical problem, while the Poisso n equation is solved in the whole space. The screened reference medium give s rise to sparse KKR matrices and using state-of-the-art sparse matrix tech nology a substantial reduction in the CPU times is obtained, enabling appli cations of the method to systems whose LIZ consists of more than a thousand atoms. The method is benchmarked by application to the elemental transitio n metals, the ice (face-centred-cubic) Co and Ni, and the bcc (body-centred cubic) Fe, and compared to the results of the conventional k-space methods . The convergence in real space of the magnetic moments, the magnetocrystal line anisotropy energy and the orbital moment anisotropy is discussed in de tail.