The lattice dynamics of zinc from a generalized first principles pseudopotential approach
Abstract
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 ionion interaction energy. This 'generalized' pseudopotential method is applicable to dband 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 dstates is also considered in the calculation of the conductioncore 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.
 Publication:

Unknown
 Pub Date:
 February 1975
 Bibcode:
 1975ldzg.rept.....P
 Keywords:

 Crystal Lattices;
 Dynamics;
 Zinc;
 Lattice Vibrations;
 Potential Theory;
 Shear Properties;
 Wave Dispersion;
 SolidState Physics