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

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dc.creatorKolpak, Alexie M.
dc.creatorSai, Na
dc.creatorRappe, Andrew M.
dc.date2005-12-27
dc.date2006-05-24
dc.date.accessioned2026-07-07T06:53:42Z
dc.date.available2026-07-07T06:53:42Z
dc.descriptionWe 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.
dc.description5 pages, 3 figures, 2 tables
dc.identifierhttps://arxiv.org/abs/cond-mat/0512670
dc.identifierhttp://arxiv.org/abs/cond-mat/0512670
dc.identifierPhys. Rev. B 74, 054112 (2006)
dc.identifierdoi:10.1103/PhysRevB.74.054112
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/105682
dc.subjectMaterials Science
dc.titleShort-circuit boundary conditions in ferroelectric PbTiO$_3$ thin films
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