Short-circuit boundary conditions in ferroelectric PbTiO$_3$ thin films

Details Short-circuit boundary conditions in ferroelectric PbTiO$_3$ thin films Short-circuit boundary conditions in ferroelectric PbTiO$_3$ thin films

2005-12-27

arxiv.org/abs/cond-mat/0512670v2

Phys. Rev. B 74, 054112 (2006)

Physics

Condensed Matter

Materials Science

5 pages, 3 figures, 2 tables

Scientific paper

10.1103/PhysRevB.74.054112

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.

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