Prediction of thickness limits of ideal polar ultrathin films
Prediction of thickness limits of ideal polar ultrathin films
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 $A$CuO${}_{2}$ ($A=\text{Ca}$, Sr, Ba) grown on a nonpolar, perovskite SrTiO${}_{3}$ substrate. A …