Tuning the Ferroelectric Polarization in a Multiferroic Metal鈥揙rganic Framework

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• 作者：Domenico Di Sante ; Alessandro Stroppa ; Prashant Jain ; Silvia Picozzi
• 刊名：Journal of the American Chemical Society
• 出版年：2013
• 出版时间：December 4, 2013
• 年：2013
• 卷：135
• 期：48
• 页码：18126-18130
• 全文大小：319K
• 年卷期：v.135,no.48(December 4, 2013)
• ISSN：1520-5126

文摘

We perform density functional theory calculations on a recently synthesized metal鈥搊rganic 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 渭C/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 渭C/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鈥搊rganic frameworks.