A DFT study on the correlation between topology and Bader charges: Part IV, on the change of atomic charges in polymorphic transitions - A case study on CaCl2

摘要

Referring to the experimental results of high pressure experiments of Leger et al. (1998) we have calculated the energies of all phases observed for CaCl2 within the DFT formalism using the VASP package, and we have retrieved enthalpies and transition pressures. All phases can be considerably compressed or dilated without much change in energy. This energetic "softness" could even be quantified. We classify the high temperature TiO2-type structure and the PbCl2-type one at highest pressures as the energetically "softest" ones and the SrI2-type one as the "hardest". We furthermore discuss the energy density (E/V) of the different phases and redefine it as a fictive cohesive pressure within these structures.