Ferroelectricity in multiferroic magnetite Fe3O4 driven by noncentrosymmetric Fe2+/Fe3+ charge-ordering: First-principles study

Kunihiko Yamauchi; Tetsuya Fukushima; Silvia Picozzi

doi:10.1103/PhysRevB.79.212404

Ferroelectricity in multiferroic magnetite Fe3O4 driven by noncentrosymmetric Fe2+/Fe3+ charge-ordering: First-principles study

Materials Science 2015-05-13 v1

Authors: Kunihiko Yamauchi , Tetsuya Fukushima , Silvia Picozzi

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Abstract

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.

Keywords

multiferroic ferroelectric thin films magnetic structure

Cite

@article{arxiv.0906.0492,
  title  = {Ferroelectricity in multiferroic magnetite Fe3O4 driven by noncentrosymmetric Fe2+/Fe3+ charge-ordering: First-principles study},
  author = {Kunihiko Yamauchi and Tetsuya Fukushima and Silvia Picozzi},
  journal= {arXiv preprint arXiv:0906.0492},
  year   = {2015}
}

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5 pages, 4 figures, accepted for publication in Phys. Rev. B

Ferroelectricity in multiferroic magnetite Fe3O4 driven by noncentrosymmetric Fe2+/Fe3+ charge-ordering: First-principles study

Abstract

Keywords

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