Antiferroelectricity in thin-filmZrO2from first principles
Recently antiferroelectric-like double-hysteresis loops have been experimentally reported in ZrO${}_{2}$, but the mechanism for this behavior has been unclear. In this work, the authors use first-principles calculations to show that antiferroelectricity is an intrinsic property of ZrO${}_{2}$ that appears via a previously unrecognized mechanism where the polarization is stabilized by zone-boundary modes.