Study on the high-pressure properties of KCl crystal by inversion pair potentials

Based on the pseudopotential total energies of KCl polymorphism, the new interionic potentials have been derived by lattice inversion techniques. The static properties of B1- and B2-type KCl are calculated to be consistent with the experiments. Then the intermediate states on the B1–B2 transition paths are predicted via the energy minimization at 30 GPa. With the predicted structures, the corresponding band structures and optical properties are also described in terms of the linear muffin-tin orbital atomic-sphere-approximation (LMTO–ASA) method.