Short-circuit boundary conditions in ferroelectric PbTiO3 thin films
نویسنده
چکیده
We examine the application of short-circuit electrical boundary conditions in density-functional theory calculations of ferroelectric thin films. Modeling PbTiO3 films with metallic 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 PbTiO3/metal superlattice geometry and a periodic metal/PbTiO3/ metal/vacuum geometry, where the metal is Pt or SrRuO3. We discuss the benefits of each geometry in the study of ferroelectricity in thin films.
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