A re-examination of antiferroelectric PbZrO${}_3$ and PbHfO${}_3$: an 80-atom $Pnam$ structure

J. S. Baker, M. Paściak, J. K. Shenton +8

First principles density functional theory (DFT) simulations of antiferroelectric (AFE) PbZrO${}_3$ and PbHfO${}_3$ reveal a dynamical instability in the phonon spectra of their purpor…