An electronic structure of ferroelectric PbZr_(1/2)Ti_(1/2)O_(3) 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_(1/2)Ti_(1/2)O_(3),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 PbTiO_(3).Like other perovskite ABO_(3) ferroelectrics,there is a hybridization between the Ti d and O p states,which is responsible for the tendency to ferroelectricity.
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