Bond-Valence Model of Ferroelectric PbTiO₃

Bond-Valence Model of Ferroelectric PbTiO₃

A classical potential parameterized for the reproduction of density functional calculations is used to describe the behavior of complex ferroelectric PbTiO₃. A scoring function is defined in terms of the energy differences and the forces of the reference structures that are generated from \emph{ab-initio} molecular dynamics simulations with various strained lattice vectors. The elastic properties of ferroelectric PbTiO₃, as well as the phase transition temperature, have been improved by the addition of the strained reference structures.

A classical potential parameterized for the reproduction of density functional calculations is used to describe the behavior of complex ferroelectric PbTiO₃. A scoring function is defined in terms of the energy differences and the forces of the reference structures that are generated from \emph{ab-initio} molecular dynamics simulations with various strained lattice vectors. The elastic properties of ferroelectric PbTiO₃, as well as the phase transition temperature, have been improved by the addition of the strained reference structures.