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We use density functional theory to explore the interplay between octahedralrotations and ferroelectricity in the model compound SrTiO$_3$. We find thatover the experimentally relevant range octahedral rotations suppressferroelectricity as is generally assumed in the literature. Somewhatsurprisingly we observe that at larger angles the previously weakenedferroelectric instability strengthens significantly. By analysing geometrychanges, energetics, force constants and charges, we explain the mechanismsbehind this transition from competition to cooperation with increasingoctahedral rotation angle.

Competition and cooperation between antiferrodistortive and ferroelectric instabilities in SrTiO$_3$