Engineering multiferroism in CaMnO${}_3$

Abstract

From first-principles calculations, we investigate the structural instabilities of CaMnO${}_3$. We point out that, on top of a strong antiferrodistortive instability responsible for its orthorhombic ground-state, the cubic perovskite structure of CaMnO${}_3$ also exhibit a weak ferroelectric instability. Although ferroelectricity is suppressed by antiferrodistortive oxygen motions, we show that it can be favored using strain or chemical engineering in order to make CaMnO${}_3$ multiferroic. We finally highlight that the FE instability of CaMnO${}_3$ is Mn-dominated. This illustrates that, contrary to the common believe, ferroelectricity and magnetism are not necessarily exclusive but can be driven by the same cation.

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