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Issue 42, 2012
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Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study

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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.

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

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Publication details

The article was received on 05 May 2012, accepted on 03 Sep 2012 and first published on 05 Sep 2012


Article type: Paper
DOI: 10.1039/C2CP42127E
Citation: Phys. Chem. Chem. Phys., 2012,14, 14673-14681

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

    D. Di Sante, A. Stroppa and S. Picozzi, Phys. Chem. Chem. Phys., 2012, 14, 14673
    DOI: 10.1039/C2CP42127E

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