Lattice dynamics of zinc: Phonon structure factors

Abstract

Determination of the inelastic structure factors has been carried out for the [010] longitudinal-phonon modes of zinc. From this information the phase of the dynamical matrix element relating forces between atomic sublattices can be abstracted. Together with the measured frequencies, this gives a complete estimate of the longitudinal part of the dynamical matrix for the [010] propagation direction. Comparison with various models reveals that while the phase determined by a pseudopotential calculation shows reasonably good agreement with the data, that determined from the previously accepted Born-von Karman parametrization markedly disagrees with experiment. A new parametrization has been found which greatly improves the fit to eigenvector data.