Lattice distortion in hcp rare gas solids

The lattice distortion parameter $δ\equiv c/a-\sqrt{8/3}$ 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 $δ$ is negative for helium in the entire pressure range. For Ar, Kr and Xe, however, $δ$ changes sign from negative to positive as the pressure increases, growing rapidly in magnitude at higher pressures.

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