The Lattice Dynamics of Zinc from a Generalized First Principles Pseudopotential Approach.

摘要

The elastic shear constants, and phonon dispersion curves in three symmetry directions, are calculated for zinc and compared to experimental values. Harrison's generalized first principle pseudopotential theory in the second order, nonlocal form is used to calculate the electron gas modified ion-ion interaction energy. This 'generalized' pseudopotential method is applicable to d-band metals in that the usual small core approximation is relaxed so as to effectively include the effects of hybridization. The effects of including and ignoring hybridization are compared. The delocalized nature of the metallic d-states is also considered in the calculation of the conduction-core exchange energy. Good agreement between theory and experiment is obtained for the phonon spectra curves. Agreement between theory and experiment for the elastic shear constants is fair. (Author)