2007/10/08 by Pablo Aguado‐Puente, Aguado-Puente, Pablo, Javier Junquera +1
Materials Science · #FOS: Physical sciences #Material Properties and Applications #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.0710.1515
openalex publication_date 2007/10/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We simulate from first-principles the energetic, structural, and electronic properties of ferroelectric domains in ultrathin capacitors made of a few unit cells of BaTiO3 between two metallic SrRuO3 electrodes in short circuit. The domains are stabilized down to two unit cells, adopting the form of a domain of closure, common in ferromagnets but only recently detected experimentally in ferroelectric thin films. The domains are closed by the in-plane relaxation of the atoms in the first SrO layer of the electrode, that behaves more like SrO in highly polarizable SrTiO3 than in metallic SrRuO3. Even if small, these lateral displacements are essential 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 films fatigue.