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Ab initio study of proper topological ferroelectricity in layered perovskite La2Ti2O7

We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition results from the condensation of two soft modes that have the same symmetry and are strongly coupled anharmonically. Further, the leading instability mode essentially consists of rotations of the oxygen octahedra that are the basic building block of the perovskite structure; remarkably, because of the particular topology of the lattice, such O6 rotations give raise to a spontaneous polarization in LTO. The effects discussed thus constitute an example of how nano-structuring -- provided here by the natural layering of LTO -- makes it possible to obtain a significant polar character in structural distortions that are typically non-polar. We discuss the implications of our findings as regards the design of novel multifunctional materials. Indeed, the observed proper ferroelectricity driven by O6 rotations provides the ideal conditions to obtain strong magnetoelectric effects.