Structural phase transformation of BaTiO3 at high pressure

We study the pressure induced phase transition of BaTiO3 using a constant pressure ab initio technique and predict the structural phase transformation from the tetragonal P4mm structure to a cubic Pm-3m type structure with the application of hydrostatic pressure. The transition pressure of BaTiO3 is predicted and we find a new transition pressure, which is different from the previously proposed transition-pressures. Furthermore, we study this phase transition using the total energy calculations, and the lattice constants, the bulk modulus, the pressure derivative of the bulk modulus, and equilibrium energies are obtained for both low and high pressure phases. Our predicted transition parameters and bulk properties are in good agreement with the previous first principle calculations.