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 Ne ́el 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.

Magnetoelectric coupling in the type-I multiferroic ScFeO3

Capone, Massimo
2016-01-01

Abstract

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 Ne ́el 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.
2016
94
19
1
5
195116
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.195116
https://arxiv.org/abs/1611.01762
Giovannetti, G.; Puggioni, D.; Barone, P.; Picozzi, S.; Rondinelli, J. M.; Capone, Massimo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/50418
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