DFT Investigation of Structural and Electronic Properties of Modified PZT

Abstract Density of states and geometrical structures of modified Lead zirconate titanate are investigated using density functional theory within local density approximation. The electronic properties and bond length variation have been studied in terms of electronic structure and bonding mechanism principles respectively. Hybridization between Ti 3d - O 2p states and ferroelectric distortion have been addressed as a theoretical approach, to rule the improvement of ferroelectric properties of Lead zirconate titanate. The analysis of Ga, Tl modified Lead zirconate titanate were found to diminish the hybridization between Ti 3d - O 2p states, the relaxed behavior lead to the reversal of the known ferroelectric distortion. Y, Ho, Yb and Lu modified Lead zirconate titanate compounds have a tendency to intense the ferroelectric stability, its exhibit higher hybridization between Ti 3d - O 2p states than pure Lead zirconate titanate, also the arrangement of the ions distortions is strongly the same as the more favoured ferroelectric states of Lead zirconate titanate.