Ferromagneticlike Closure Domains in Ferroelectric Ultrathin Films: First-Principles Simulations

Abstract

We simulate from first principles the energetic, structural, and electronic properties of ferroelectric domains in ultrathin SrRuO_{3}/BaTiO_{3}/SrRuO_{3} ferroelectric capacitors in short circuit. The domains are stabilized down to two unit cells at zero temperature, adopting the form of a domain of closure, common in ferromagnetic thin films. The domains are closed by the in-plane relaxation of the atoms in the first SrO layer of the electrode, which behaves more like SrO in highly polarizable SrTiO3 than in metallic SrRuO3. Even if small, these lateral displacements are very important to stabilize the domains and might provide some hints to explain why some systems break into domains while others remain in a monodomain configuration. An analysis of the electrostatic potential reveals preferential points of pinning for charged defects at the ferroelectric-electrode interface, possibly playing a major role in film fatigue.