Lattice distortion in hcp rare gas solids

Abstract

The lattice distortion parameter $\delta \equiv c/a-\sqrt{8/3}$ has been calculated as a function of molar volume for the hcp phases of He, Ar, Kr and Xe. Results from both semi-empirical potentials and density functional theory are presented. Our study shows that $\delta$ is negative for helium in the entire pressure range. For Ar, Kr and Xe, however, $\delta$ changes sign from negative to positive as the pressure increases, growing rapidly in magnitude at higher pressures.