Fully relativistic Korringa-Kohn-Rostoker coherent-potential-approximation embedded-cluster-method evaluation of short-range-order effects in substitutional alloys containing heavy elements

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Abstract
We report calculations of densities of states associated with specific local atomic configurations in substitutionally disordered transition-metal–noble-metal alloys, in particular Au-Pd alloys. These calculations are based on the fully relativistic version of the Korringa-Kohn-Rostoker coherent-potential approximation and on the recently developed corresponding embedded-cluster method, and allow a direct evaluation of short-range-order effects in substitutionally disordered materials. A discussion of our results and a comparison with results obtained for transition-metal alloys such as Pd-Ag is given.