Abstract
The ferroelectric instabilities of perovskite-type metal-organic frameworks (MOFs) of [CH3NH3][B(HCOO)3] (B = Mg, Ca, Sr, and Cd) were examined theoretically. Out of these four compounds, the highest ferroelectric instability was observed in [CH3NH3][Sr(HCOO)3]. Energy comparisons of the non-polar Pnma and polar Pna21 space groups confirmed that the polar space group is more stable than the non-polar space group in each compound, and the largest energy difference between these two space groups was found in the Sr-based compound. To determine why the Sr-based system shows the highest amplitude of a ferroelectric mode, the bond distance, including hydrogen bonds, was analyzed systematically. The shortest hydrogen bonds were found in [CH3NH3][Sr(HCOO)3].
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