Electronic Structure and Chemical Bonding of Zr Substitution of Ti Site on Pb(Zr1 −xTix)O3 Using DV-Xα Method

Abstract

Electronic structures were investigated on Pb(Zr1 −xTix)O3 (PZT) using the discrete variational Xα cluster method for obtaining the information of dependence on the amount and position of the substituted Zr atoms. Also, we investigated the effect of them on fatigue. The net charge and the overlap population were discussed together with the energy gap, which is related to fatigue. As a result, the net charge was independent on the amount and position of the substituted Zr atoms, and the overlap population wasn't. Furthermore, from the calculated energy gap, we conclude that Zr-rich PZT is less susceptible to fatigue than Ti-rich PZT.