Journal
PHYSICAL REVIEW B
Volume 79, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.212404
Keywords
ab initio calculations; ferroelectric materials; iron compounds; multiferroics
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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 noncentrosymmetric 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.
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