Elastic and piezoelectric properties of PbTiO₃ at room temperature

Abstract

We have calculated the phonon dispersion curves of lead titanate (PbTiO₃) at room temperature. A lattice dynamical formalism using the shell model is used. This microscopic model includes the short-range interactions of axially symmetric type and the long-range Coulomb interactions and taking into account of the electronic polarizability of constituent ions. Zone center phonon and a few phonons in the first Brillouin zone are used for fitting. In general, we obtain the best agreement between the calculated and observed frequencies. The values of relevant parameters are critically analyzed. A calculation of the elastic and piezoelectric properties is presented and compared with the available experimental data.

Key Words:

• PbTiO₃
• lattice dynamics
• phonon
• elastic constants
• piezoelectric constants