  Competition between electronic and atomic reconstruction is a constantly
recurring theme in transition-metal oxides. We use density functional theory
calculations to study this competition for a model system consisting of a thin
film of the polar, infinite-layer structure ACuO2 (A=Ca, Sr, Ba) grown on a
nonpolar, perovskite SrTiO3 substrate. A transition from the bulk planar
structure to a chain-type thin film accompanied by substantial changes to the
electronic structure is predicted for a SrCuO2 film fewer than five unit cells
thick. An analytical model explains why atomic reconstruction becomes more
favorable than electronic reconstruction as the film becomes thinner, and
suggests that similar considerations should be valid for other polar films.
