A first-principles generalized pseudopotential calculation for the phonon spectra of zinc

Abstract

Phonon dispersion relations for zinc are calculated for the first time with the fully nonlocal form of Harrison's generalized pseudopotential for d-band metals using a Lindgren-type approximation for the conduction-band/core electron exchange. Results for the phonon spectrum in the (0110) and other directions show good agreement with experimental data. To exhibit explicitly the generalization of the nonlocal pseudo-potential, comparisons are also made between phonon dispersion curves obtained with and without the hybridization term Delta .