The ferroelectric transition in YMnO$_3$ from first principles

Details The ferroelectric transition in YMnO$_3$ from first principles The ferroelectric transition in YMnO$_3$ from first principles

2005-04-21

arxiv.org/abs/cond-mat/0504542v2

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1103/PhysRevB.72.100103

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.

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