Physics – Condensed Matter – Materials Science
Scientific paper
2009-06-02
Physics
Condensed Matter
Materials Science
5 pages, 4 figures, accepted for publication in Phys. Rev. B
Scientific paper
By means of first-principles simulations, we unambiguously show that improper ferroelectricity in magnetite in the low-temperature insulating phase is driven by charge-ordering. An accurate comparison between monoclinic ferroelectric Cc and paraelectric P2/c structures shows that the polarization arises because of "shifts" of electronic charge between octahedral Fe sites, leading to a non-centrosymmetric Fe2+/Fe3+ charge-ordered pattern. Our predicted values for polarization, in good agreement with available experimental values, are discussed in terms of point-charge dipoles located on selected Fe tetrahedra, pointing to a manifest example of electronic ferroelectricity driven by charge rearrangement.
Fukushima Tetsuya
Picozzi Silvia
Yamauchi Kunihiko
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