Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
