Microscopic insights on field induced switching and domain wall motion in orthorhombic ferroelectrics

Abstract

Surprisingly little is known about the microscopic processes that govern ferroelectric switching in orthorhombic ferroelectrics. To study microscopic switching processes we combine ab initio-based molecular dynamics simulations and data science on the prototypical material BaTiO$_3$. We reveal two different field regimes: For moderate field strengths, the switching is dominated by domain wall motion while a fast bulk-like switching can be induced for large fields. Switching in both field regimes follows a multi-step process via polarization directions perpendicular to the applied field. In the former case, the moving wall is of Bloch character and hosts dipole vortices due to nucleation, growth, and crossing of two dimensional 90$^{\circ}$ domains. In the second case, the local polarization shows a continuous correlated rotation via a an intermediate tetragonal multidomain state.