Calculation of electronic properties of paramagnetic Cu–Ni alloys using APW method in the virtual-crystal approximation

Abstract

The density of electron states, electronic heat capacity (x), and the coefficient of absolute electron-diffusion thermoelectric power S(x) were calculated as functions of concentration for disordered paramagnetic Cu1–xNix alloys in the Schoen’s virtual-crystal approximation using the augmented-plane-wave method. The calculations were performed over the whole concentration range at 0.1 intervals. The non-self-consistent muffintin potential was constructed based on the Rothaan-Hartree-Fock atomic wave functions and contained an exchange correction that satisfied the virial theorem. The calculated results are compared with experimental data.