Advanced first-principles calculations uncover the emergence of multiferroicity in antiferromagnetic Pr0.5Ca0.5MnO3 upon structural transition to a low-symmetry electrically polarized structure, found to be the ground state according to total energy. The electric polarization is not axial but lies in the basal plane. It is due to the combination of magnetic ordering with two byproducts of the oxygen-rotation-driven structural transformation: a polar ferroelectric mode in the chain-parallel direction and a change in orbital ordering orthogonally to the chains.
Multiferroicity and orbital ordering in Pr0.5Ca0.5MnO3 from first principles
FILIPPETTI, ALESSIO;FIORENTINI, VINCENZO
2010-01-01
Abstract
Advanced first-principles calculations uncover the emergence of multiferroicity in antiferromagnetic Pr0.5Ca0.5MnO3 upon structural transition to a low-symmetry electrically polarized structure, found to be the ground state according to total energy. The electric polarization is not axial but lies in the basal plane. It is due to the combination of magnetic ordering with two byproducts of the oxygen-rotation-driven structural transformation: a polar ferroelectric mode in the chain-parallel direction and a change in orbital ordering orthogonally to the chains.
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