Calculation of equilibrium lattice parameters and the heat of mixing for the system Au/Pd by the relativistic Korringa-Kohn-Rostoker coherent-potential-approximation method

Using the all-electron fully relativistic Karringa-Kohn-Rostoker coherent-potential-approximation method self-consistent total-energy calculations were performed for the system Au/Pd. The calculated equilibrium lattice constants are in fairly good agreement with the experimental data. In particular, microscopic reasons for the breaks in the variation of the lattice constants with concentration can be derived from the results. Since the calculations were carried out self-consistently for a maximum angular momentum quantum number of 2 as well as 3, an interesting quantitative comparison for the alloy total energies, spectral densities, and properties related to the Fermi energy or Fermi surface can be presented.