Polarization rotation, switching, and electric-field-temperature phase diagrams of ferroelectric BaTiO₃: a molecular dynamics study

Abstract

We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO₃ achieved with external electric field. For tetragonal and orthorhombic ferroelectric phases, we determine the switching paths and show that polarization rotation through intermediate monoclinic phases (a) facilitates switching at low fields and (b) is responsible for a sharp anisotropy in polarization switching. We develop an understanding of this through the determination of detailed electric-field-temperature phase diagrams that are fundamental to technological applications based on electromechanical and switching response of ferroelectrics.