An Electronic Structure of Ferroelectric PbZr_0.5Ti_0.5O₃

An electronic structure of ferroelectric PbZr_1/2Ti_1/2O₃ is presented. The full potential linearized augmented plane wave method is used and the exchange correlation effects are treated by the generalized gradient approximation. In order to understand the ferroelectricity of PbZr_1/2Ti_1/2O₃, the density of states, charge density distribution and band structure are calculated. The results show that the atoms Pb and Ti act similarly as in pure PbTiO₃. Like other perovskite ABO₃ ferroelectrics, there is a hybridization between the Ti d and O p states, which is responsible for the tendency to ferroelectricity.