A dynamic matrix of rare-gas crystals is constructed on the basis of a nonempirical short-range repulsion potential taking into account the three-body interaction and dipole-type deformation of the electron shells of atoms in the two- and three-body approximations in the model of deformable and polorizable atoms. Ab initio calculations of the phonon energy for compressed rare-gas crystals were performed at the two and ten mean-value points of the Chadi-Cohen method in a wide pressure range. It is shown that the contribution of three-body forces associated with the overlap of the electron shells of nearest-neighbor atoms in the phonon frequencies is small against the background of pair interaction, even at high pressure and most noticeable in Xe. The contribution of the deformation of the electron shells in the two- and three-body approximations is different for the different mean-value points and increases with increasing pressure. Comparison of the zero-point energy calculated by the Chadi-Cohen method for compressed crystals of the Ne–Xe series was performed with the available experiment at p=0 and the results of other authors.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.