Are hydrogen-bonded charge transfer crystals room temperature ferroelectrics?

@article{DAvino2014AreHC,
  title={Are hydrogen-bonded charge transfer crystals room temperature ferroelectrics?},
  author={Gabriele D'Avino and Matthieu J. Verstraete},
  journal={Physical review letters},
  year={2014},
  volume={113 23},
  pages={237602}
}
We present a theoretical investigation of the anomalous ferroelectricity of mixed-stack charge transfer molecular crystals, based on the Peierls-Hubbard model, and first-principles calculations for its parametrization. This approach is first validated by reproducing the temperature-induced transition and the electronic polarization of TTF-CA, and then applied to a novel series of hydrogen-bonded crystals, for which room temperature ferroelectricity has recently been claimed. Our analysis shows… CONTINUE READING