Effect of Pressure on Structural, Elastic and Electronic Properties of Perovskite PbTiO3

Abstract

We study the effect of pressure on Structural, elastic and electronic properties of Cubic and Tetragonal Perovskite using density function theory. The equilibrium parameters obtained are in good agreement with the available literature both experimental and theoretical. We found out that there is transition from tetragonal to cubic at a pressure of around 30GPa. Both crystals are stable in the pressure range of this study (0 – 50 GPa), and the stability increases with increasing pressure. The bulk modulus (B), Young modulus (E) and Shear modulus (G) all increase with increasing pressure. The band-gap increases and decrease around (X-Gamma) and (M-Gamma) for the case of Cubic and decrease for the case of Tetragonal Crystal around (X-Gamma), (Z-Gamma) and (Z-X) which converges at pressure of around 30GPa.