Calculation of electronic structure and diffusion thermopower of Cu–Ni and Ag–Pd alloys by the APW-VCA method

Abstract

Schoen’s augmented-plane-wave virtual-crystal approximation (APW-VCA) is used first for calculation of the density of electronic states and electronic properties of disordered substitutional metal alloys. The electronic specific heat coefficient and the diffusion thermopower of AgxPd1–x and CuxNi1–x alloys as a function of concentration are calculated. The calculation used no adjustable parameters. The results are compared with experiment and with previous calculations performed in the framework of CPA. It is shown that the agreement with experiment is not worse than within CPA, and at a low concentration of the noble metal it is even better.