We investigate the electronic structure and the ferroelectric properties of the recently discovered multiferroic ScFeO3 by means of ab-initio calculations. The 3d manifold of Fe in the half-filled configuration naturally favors an antiferromagnetic ordering, with a theoretical estimate of the antiferromagnetic N\'eel temperature in good agreement with the experimental values. We find that the inversion symmetry-breaking is driven by the off-centering of Sc atoms, which results in a large ferroelectric polarization of ∼105\,μC/cm2. Surprisingly the ferroelectric polarization is sensitive to the local magnetization of the Fe atoms resulting in a large negative magnetoelectric interaction. This behavior is unexpected in type-I multiferroic materials because the magnetic and ferroelectric orders are of different origins.
@article{arxiv.1611.01762,
title = {Magneto-electric coupling in type-I multiferroic ScFeO$_3$},
author = {Gianluca Giovannetti and Danilo Puggioni and Paolo Barone and Silvia Picozzi and James Rondinelli and Massimo Capone},
journal= {arXiv preprint arXiv:1611.01762},
year = {2016}
}