Electronic structure of Au-rich AuxNi1-xalloys are calculated by means of the R KKR CPA method

Abstract

The electronic structure of Au_xNi_1-x, where x=0.9, 0.8, 0.7, 0.6 and 0.5, is calculated using the fully relativistic KKR CPA method. Spectral functions such as the density of states, component densities of states, partial local-angular-momentum-dependent densities of states and Bloch spectral functions are used to characterise the electronic structure in Au_xNi_1-x. For diffuse scattering experiments the separation between the (000) and (200) scattering spots as a function of concentration is predicted from a study of parallel sheets of the Fermi surface. The calculated values for the linear coefficient of the specific heat agree rather well with corresponding experimental data.