Lattice dynamics for fcc rare gas solids Ne, Ar, and Kr from<i>ab initio</i>potentials

Abstract

Specific heat at constant volume calculations are presented from lattice dynamic calculations of harmonic phonon branches for the face-centered cubic crystals of Ne, Ar, and Kr using ab initio two-body potentials. The calculated temperature-dependent specific heats and derived Debye temperatures are in good agreement with experimental results. The unusually low Debye temperature of Ne in comparison to the heavier rare gas solids is analyzed in detail.