Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study

Abstract

The recent discovery of high polarization at room temperature in croconic acid crystals as large as 21 μC cm⁻² [Horiuchi et al., Nature, 2010, 463, 789] has lead to renewed interest in organic ferroelectrics, a promising class of materials for future electronic devices. We present here an extended ab initio study of this molecular crystal, using different approximations for the exchange–correlation functionals, ranging from local and semi-local types to more sophisticated hybrid functionals and van der Waals corrected functionals. Furthermore, by using distortion mode analysis, we focus on the different contributions to the polarization and on their microscopic origins.