Calculation and Analysis of the Dielectric Functions for BaTiO3, PbTiO3, and PbZrO3

Abstract

The pseudo-potential plane wave method and the generalized gradient approximation (GGA) have been used to calculate the electronic structures and dielectric functions of cubic BaTiO3 (BT), PbTiO3 (PT), and PbZrO3 (PZ). The dielectric constant imaginary parts (e2(ω)) of these three materials have been analyzed with the optical transition theory. Furthermore, the e2(ω) peaks have been fitted by the Lorentz formula, and the fitting results were discussed using the dielectric theory. We hope the results will be helpful for the dielectric spectrum measurements for these three perovskite oxides.