Abstract
First principles calculations have been performed to study high pressure behavior of Cd and Hg. Calculated results are consistent with the published experimental results. Anomaly has been found in the pressure dependence of the axial ratio c/a of hexagonal Cd, in the same pressure range in which it has been reported experimentally. BCT–monoclinic and monoclinic–HCP structural phase transitions have been found in the solid Hg at 11.4 and 35GPa respectively. The transition pressures are in good agreement with the published experimental results. Calculated high pressure lattice constants and equation of state of both elements agree with the experimental results. Elastic constants of BCT and HCP phases of Hg have also been calculated to test the mechanical stability of these phases at various pressures, using Born stability criteria. FPLAPW total energy method has been used for these calculations.
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