Calculation of the phonon density of states and related thermodynamic properties for trigonal selenium

摘要

The phonon density of states for trigonal selenium has been calculated on the basis of a short range force model giving good overall agreement with experimental room temperature phonon dispersion data. A qualitative comparison with an experimental determination of the phonon density of states shows similarities in the gross features, but the experimental data lacks many of the finer details shown by the theoretical results due to resolution effects. The lattice dynamical contribution to the heat capacityCVis calculated and is found to be in good agreement with experimental determinations ofCpafter transformingCptoCV.