Short-circuit boundary conditions in ferroelectric PbTiO 3 thin films
Abstract
We examine the application of short-circuit electrical boundary conditions in density functional theory calculations of ferroelectric thin films. Modeling PbTiO
3
films with Pt electrodes, we demonstrate that under periodic boundary conditions of supercells, short-circuit conditions for the electrodes are equivalently satisfied in two repeated slab geometries: a PbTiO
3
/metal superlattice geometry and a periodic metal/PbTiO
3
/metal/vacuum geometry, where the metal is Pt or SrRuO
3
. We discuss the benefits of each geometry in the study of ferroelectricity in thin films.