We report first-principles investigations on three different phases of Lead Zirconate (PbZrO3 - PZO) namely; cubic, orthorhombic and rhombohedra in order to characterize the material for its ferroelectric and piezoelectric properties. Our interest is in the effect of structure on the polarization and piezoelectric properties of these phases in order to investigate their application potential. The lattice parameters of all the structures are found to be in good agreement with literature. There is no experimental data available for comparison of piezoelectric properties.
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