The ferroelectric transition in YMnO${}_3$ from first principles

Abstract

We have studied the structural phase transition of multiferroic YMnO${}_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic study of the energy surface around the prototypic phase. We find a single instability at the zone-boundary which couples strongly to the polarization. This coupling is the mechanism that allows multiferroicity in this class of materials. Our results imply that YMnO${}_3$ is an improper ferroelectric. We suggest further experiments to clarify this point.

published version, PRB (rapid comm), slight change in presentation

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