Fermi surface and optical properties of ordered Cu3Au

There exist a large number of studies on binary intermetallic compounds that crystallize in the Cu3Au structure. However, Cu3Au as such has not been studied with the same vigor. We present ab initio calculations of the electronic properties of paramagnetic Cu3Au using the linear muffin-tin orbital method within the atomic-sphere approximation. We have calculated the band structure, density of states, Fermi surface, and frequency-dependent dielectric function. The calculated Fermi surface extremal areas are in agreement with the de Haas-van Alphen data of Diemel and Higgins. The calculated imaginary part of the frequency-dependent dielectric function is in good agreement with the experimental data of Skriver and Lengkeek both in terms of the peak positions and peak heights. All the calculations have been performed by expanding the wave function to include spd and spdf basis sets. [S0163-1829(97)01140-5].