Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films

Abstract

The question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles calculations. This model correctly reproduces the ferroelectric phase behavior of the bulk material and its static surface properties. The phase transition sequence in the film is investigated through molecular dynamics simulations. The effect on ferroelectricity produced by the film-substrate lattice mismatch is investigated by simulating strained epitaxial films grown on cubic substrates. © 2001 Taylor & Francis.