Theoretical investigation of magnetoelectric behavior in BiFeO3

By P. Ravindran, R. Vidya, A. Kjekshus, H. Fjellvåg, O. Eriksson. 2006

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but differing by an order of magnitude from earlier experimental values. The strong spontaneous polarization is related to the large values of the Born-effective charges at the Bi sites along with their large displacement along the 111 direction of the cubic perovskite-type reference structure. Our polarization analysis shows that partial contributions to polarization from the Fe and O atoms almost cancel each other and the net polarization present in BiFeO3 mainly 98% originates from Bi atoms. We found that the large scatter in experimentally reported polarization values in BiFeO3 is associated with the large anisotropy in the spontaneous polarization.

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/6280ab2783b5fc8072a99a1153ae16e7c1ce66ca