Journal
PHYSICAL REVIEW B
Volume 94, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.94.195116
Keywords
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Funding
- European Research Council under FP7/ERC Starting Independent Research Grant SUPERBAD [240524]
- Army Research Office (ARO) [W911NF-15-1-0017]
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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 Neel 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 similar to 105 mu C/cm(2). 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.
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