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.

arXiv comment5 pages, 3 figures, 2 tables

References in corpus (8)

• Physics of thin-film ferroelectric oxides
• Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields
• Ferroelectricity in ultra-thin perovskite films
• Ultrathin films of ferroelectric solid solutions under residual depolarizing field
• A Microscopic Model of Ferroelectricity in Stress-free PbTiO3 Ultrathin Films
• Theory of PbTiO3, BaTiO3, and SrTiO3 Surfaces
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• Simulation of quantum dead-layers in ferroelectric tunnel junctions

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