The ferroelectric transition in YMnO$_3$ from first principles
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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.
Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/61c6577f8c3140ae8524f586b5b12eb11597c999