Short-circuit boundary conditions in ferroelectric PbTiO$_3$ thin films
Loading...
Date
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Description
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.
5 pages, 3 figures, 2 tables
5 pages, 3 figures, 2 tables