Bond-valence model of ferroelectric PbTiO3

Abstract

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 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.