Modelling of the electronic and ferroelectric properties of trichloroacetamide using Monte Carlo and first-principles calculations

We calculated the electronic structure and the ferroelectric properties of trichloroacetamide. Its polarization originates from the charge transfer due to the strong “push-pull” effect of electron-releasing and -withdrawing groups. Its polarization reversal can be accomplished by rotating trichloromethyl group, which leads to a low coercive field. The simulated spontaneous polarization and Curie temperature of trichloroacetamide are consistent with the experimental values.179