We perform density functional theory calculations on a recently synthesized metal-organic framework (MOP) with a perovskite-like topology ABX(3), 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 similar to 2 mu C/cm(2). 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 mu C/cm(2). 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.
Tuning the ferroelectric polarization in a multiferroic metal-organic framework / Di Sante, D.; Stroppa, A.; Jain, P.; Picozzi, S.. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - ELETTRONICO. - 135:48(2013), pp. 18126-18130. [10.1021/ja408283a]
Tuning the ferroelectric polarization in a multiferroic metal-organic framework
Di Sante, D.
Primo
Membro del Collaboration Group
;
2013
Abstract
We perform density functional theory calculations on a recently synthesized metal-organic framework (MOP) with a perovskite-like topology ABX(3), 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 similar to 2 mu C/cm(2). 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 mu C/cm(2). 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.