Electronic structure ofAgxPt1−xalloys

Abstract

Fully relativistic Korringa-Kohn-Rostoker coherent-potential approximation calculations are performed for ${\mathrm{Ag}}_{\mathrm{x}}$ ${\mathrm{Pt}}_{1\mathrm{-}\mathrm{x}}$, x=0.06, 0.15, 0.30, 0.40, 0.50, 0.70, and 0.90. The electronic structure of the ${\mathrm{Ag}}_{\mathrm{x}}$ ${\mathrm{Pt}}_{1\mathrm{-}\mathrm{x}}$ alloys is discussed in terms of densities of states, $d^{3/2}$-like and $d^{5/2}$-like partial local densities of states for the components Ag and Pt, and in terms of Bloch spectral functions. For all alloys ‘‘Fermi-surface cuts’’ in the ΓXK, ΓXU, and ΓKU planes are shown. The variation of the unenhanced density of states at the Fermi energy with the concentration x agrees rather well with the variation of the experimental molar susceptibilities. From the Bloch spectral functions, but also, from the densities of states, it is found that the electronic structure undergoes strong changes when the molar fraction varies.