Ferroelectricity in multiferroic magnetite Fe3O4 driven by noncentrosymmetric Fe2 -Fe3 charge-ordering: First-principles study - Condensed Matter > Materials ScienceReport as inadecuate




Ferroelectricity in multiferroic magnetite Fe3O4 driven by noncentrosymmetric Fe2 -Fe3 charge-ordering: First-principles study - Condensed Matter > Materials Science - Download this document for free, or read online. Document in PDF available to download.

Abstract: By means of first-principles simulations, we unambiguously show that improperferroelectricity in magnetite in the low-temperature insulating phase is drivenby charge-ordering. An accurate comparison between monoclinic ferroelectric Ccand paraelectric P2-c structures shows that the polarization arises because of-shifts- of electronic charge between octahedral Fe sites, leading to anon-centrosymmetric Fe2+-Fe3+ charge-ordered pattern. Our predicted values forpolarization, in good agreement with available experimental values, arediscussed in terms of point-charge dipoles located on selected Fe tetrahedra,pointing to a manifest example of electronic ferroelectricity driven by chargerearrangement.



Author: Kunihiko Yamauchi, Tetsuya Fukushima, Silvia Picozzi

Source: https://arxiv.org/



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