Croconic Acid (C5O5H2) is the first single component organic molecule which shows room temperature ferroelectricity in its crystalline form. The structure and vibrational properties of this crystal are important to understand its ferroelectric properties.
In this investigation, we report state-of-the-art calculations based on plane wave pseudo potential density functional theory (DFT) to predict the structure, vibrational and polarizability properties. Calculations of neutron observables from first principle DFT and importance of using non-local van der Waals interactions within GGA to predict the structure and the vibrational spectrum of this material will be discussed. The polarizability of the crystal is identified by the large anisotropy of the Born effective charge tensors associated with hydrogen ions on the accordian hing type hydrogen bonds (along c-axis). The role of these hydrogen ions in the ferroelectric properties of the crystal will also be discussed.
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