Physics – Condensed Matter – Materials Science
Scientific paper
2011-05-04
Phys. Rev. B 84, 014101 (2011)
Physics
Condensed Matter
Materials Science
Submitted
Scientific paper
10.1103/PhysRevB.84.014101
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 \textbf{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 light on the microscopic mechanisms contributing to the polarization, which we find to be as large as 14.3 and 7.0\,$\mu$C/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.
Horiuchi Sachio
Picozzi Silvia
Sante Domenico Di
Stroppa Alessandro
Tokura Yoshinori
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