Adiabatic potential and elastic properties of compressed rare‐gas crystals in the model of deformable atoms

Abstract

AbstractThe quantum‐mechanical model of deformable and polarizable atoms has been developed for the purpose of investigating the elastic properties of crystals of rare gases Ne, Kr, and Xe over a wide range of pressures. The inclusion of the deformable electron shells in the analysis is particularly important for the shear moduli of heavy rare‐gas crystals. It has been shown that the observed deviation from the Cauchy relation δ(p) for Kr and Xe cannot be adequately reproduced when considering only the many‐body interaction. The individual dependence δ(p) for each of the rare‐gas crystals is the result of two competitive interactions, namely, the many‐body and electron–phonon interactions, which manifests itself in a quadrupole deformation of the electron shells of the atoms due to displacements of the nuclei. The contributions of these interactions in Ne, Kr, and Xe are compensated with good accuracy, which provides a weakly pressure‐dependent value for the parameter δ. The ab initio calculated dependences δ(p) for the entire series Ne–Xe are in good agreement with the experiment.