Speaker
Description
The purpose of the present Density Functional Theory (DFT) study is an investigation the role of mixing level on the dielectric/ electronic properties by doping the PbTiO3 (PTO) to obtain lead Zirconium Titanate (PZT). The starting composite was prepared for the PZT ceramic which is used in numerous applications including actuators. Here, we focus on understanding the effect of Ti substitution by Zr in a 2x2x2 PTO supercell on the structural, electronic and polarization behaviour. The PTO supercell was relaxed at different Zr:Ti ratios, followed by the determination of density of states (DOS) and Bader charges for each composition. Furthermore, the effect of Zr on ions O (2p) and Ti (3d) hybridization was studied along their band gap. Our calculations for PTO found that the band gap value is around 1.69 eV while after doping with Zr it increased to 1.88eV. The spontaneous polarization was performed using the Berry phase to understand the effect on the polarization
