10.1021/ja408283a.s001
Domenico Di Sante
Domenico Di
Sante
Alessandro Stroppa
Alessandro
Stroppa
Prashant Jain
Prashant
Jain
Silvia Picozzi
Silvia
Picozzi
Tuning
the Ferroelectric Polarization in a Multiferroic
Metal–Organic Framework
American Chemical Society
2013
theory calculations
CH 3CH
polarization
framework
Ferroelectric Polarization
ABX
i.e
multiferroic behavior
MOF
2013-12-04 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Tuning_the_Ferroelectric_Polarization_in_a_Multiferroic_Metal_Organic_Framework/2347423
We perform density functional theory
calculations on a recently
synthesized metal–organic framework (MOF) with a perovskite-like
topology ABX<sub>3</sub>, i.e., [CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>]Mn(HCOO)<sub>3</sub>, 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/cm<sup>2</sup>. 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/cm<sup>2</sup>. 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.