Relativistic formulation of the Korringa Kohn Rostoker nonlocal coherent-potential approximation

Details Relativistic formulation of the Korringa Kohn Rostoker nonlocal coherent-potential approximation Relativistic formulation of the Korringa Kohn Rostoker nonlocal coherent-potential approximation

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007njph....9...81k&link_type=abstract

New Journal of Physics, Volume 9, Issue 4, pp. 81 (2007).

Physics

13

Scientific paper

The recently introduced Korringa Kohn Rostoker nonlocal coherent-potential approximation (KKR-NLCPA) provides a sound basis for systematically including important environmental effects within an ab initio description of disordered systems. Here we propose a fully relativistic formulation of the KKR-NLCPA which is designed for the treatment of magnetically-ordered alloys. Crucial to its implementation is a reformulation of the basic algorithm and a symmetrization of the fundamental coarse-graining procedure, which we describe in detail. As a first application of the approach we study the electronic and magnetic properties of the ferromagnetic FePt system.

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