Polarization Rotation, Switching and E-T phase diagrams of BaTiO$_3$: A Molecular Dynamics Study

TL;DR

This study uses molecular dynamics simulations to explore polarization switching mechanisms in BaTiO₃, revealing the role of polarization rotation through monoclinic phases and mapping electric field-temperature phase diagrams relevant for device applications.

Contribution

It provides detailed insights into polarization switching paths and phase diagrams in BaTiO₃, highlighting the importance of monoclinic phases in low-field switching.

Findings

Polarization rotation through monoclinic phases facilitates low-field switching.

Sharp anisotropy observed in polarization switching behavior.

Electric field-temperature phase diagrams are mapped for BaTiO₃.

Abstract

We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO$_3$ 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 (b) is responsible for a sharp anisotropy in polarization switching. We develop understanding of this through determination of detailed electric field-temperature phase diagrams, that are fundamental to technological applications based on electromechanical and switching response of ferroelectrics.