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Tuning the Ferroelectric Polarization in a Multiferroic Metal–Organic Framework
journal contribution
posted on 2013-12-04, 00:00 authored by Domenico Di Sante, Alessandro Stroppa, Prashant Jain, Silvia PicozziWe perform density functional theory
calculations on a recently
synthesized metal–organic framework (MOF) with a perovskite-like
topology ABX3, i.e., [CH3CH2NH3]Mn(HCOO)3, and predict a multiferroic behavior,
i.e., a coexistence of ferroelectricity and ferromagnetism. A peculiar
canted ordering of the organic A-cation dipole moments gives rise
to a ferroelectric polarization of ∼2 μC/cm2. Starting from these findings, we show that by choosing different
organic A cations, it is possible to tune the ferroelectric polarization
and increase it up to 6 μC/cm2. The possibility of
changing the magnitude and/or the canting of the organic molecular
dipole opens new routes toward engineering ferroelectric polarization
in the new class of multiferroic metal–organic frameworks.