Polar distortions in hydrogen-bonded organic ferroelectrics

Alessandro Stroppa, Domenico Di Sante, Sachio Horiuchi, Yoshinori Tokura, David Vanderbilt, Silvia Picozzi
2011 Physical Review B  
Although ferroelectric compounds containing hydrogen bonds were among the first to be discovered, organic ferroelectrics are relatively rare. The discovery of high polarization at room temperature in croconic acid [Nature 463, 789 (2010)] has led to a renewed interest in organic ferroelectrics. We present an ab-initio study of two ferroelectric organic molecular crystals, 1-cyclobutene-1,2-dicarboxylic acid (CBDC) and 2-phenylmalondialdehyde (PhMDA). By using a distortion-mode analysis we shed
more » ... ight on the microscopic mechanisms contributing to the polarization, which we find to be as large as 14.3 and 7.0 μC/cm^2 for CBDC and PhMDA respectively. These results suggest that it may be fruitful to search among known but poorly characterized organic compounds for organic ferroelectrics with enhanced polar properties suitable for device applications.
doi:10.1103/physrevb.84.014101 fatcat:v3d4t3wh4zcjretcqv4msduddq