First Principles Calculations of Piezoelectricity in Tetragonal and Monoclinic Pb(Zr_(0.5)Ti_(0.5))O_3

摘要

We have used the first principles LAPW+LO method within the local density functional approximation to study the piezoelectric response of Pb(Zr_(0.5)Ti_(0.5))O_3 (PZT 50/50) in tetragonal and monoclinic symmetry structures, using a [001 ] _(1:1) B-site ordered PZT supercell. Bulk spontaneous polarization and piezoelectric tensor elements are determined from relaxed ground-state Berry's phase calculations. In the tetragonal phase, the e 15 piezoelectric constant is found to be about twice as large as e_(33). With applied strain, large piezoelectric response is found as the polarization rotates in the monoclinic Cm mirror plane away from tetragonal symmetry.