Ab initio calculations of the phonon frequencies and related properties of crystalline Ne under pressure

Abstract

Ab initio theoretical investigations of the dynamics and thermodynamics of a compressed Ne crystal performed using a model that explicitly takes account of the deformation of the electronic shells in the dipole approximation are presented. A dynamical matrix based on a non-empirical short-range repulsive potential and integration over the principal-value points of the Brillouin zone are used to calculate the specific heat of compressed Ne, the Debye temperature, and the mean-square displacement in the harmonic approximation. The temperature dependences obtained are in good agreement with an experiment performed at zero pressure.