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Abstract: From first-principles calculations, we investigate the structuralinstabilities of CaMnO$ 3$. We point out that, on top of a strongantiferrodistortive instability responsible for its orthorhombic ground-state,the cubic perovskite structure of CaMnO$ 3$ also exhibit a weak ferroelectricinstability. Although ferroelectricity is suppressed by antiferrodistortiveoxygen motions, we show that it can be favored using strain or chemicalengineering in order to make CaMnO$ 3$ multiferroic. We finally highlight thatthe FE instability of CaMnO$ 3$ is Mn-dominated. This illustrates that,contrary to the common believe, ferroelectricity and magnetism are notnecessarily exclusive but can be driven by the same cation.

Autor: Satadeep Bhattacharjee, Eric Bousquet, Philippe Ghosez



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