Elementary vibrations in rare-gas crystals: Frequencies of phonons in compressed argon, krypton, and xenon crystals

The lattice dynamics of rare-gas crystals is investigated in the framework of the ab initio approach with the inclusion of the nonadiabatic effects over a wide range of pressures. The frequencies of phonons in argon, krypton, and xenon crystals are calculated at pressures p ≠ 0. Analysis of the contributions from different interactions to the lattice dynamics of the crystals demonstrates that the difference between the phonon frequencies calculated within several models is most pronounced at the boundary of the Brillouin zone. Under strong compressions, the phonon spectrum along the Δ direction is distorted and the longitudinal mode is softened as a result of the electron-phonon interaction, with the relative contribution decreasing in the series Ar, Kr, and Xe. The calculated phonon frequencies are in good agreement with the experimental data available in the literature for argon crystals at a pressure p = 3.1 GPa.