Correlation between electric-field-induced phase transition and piezoelectricity in lead zirconate titanate films
V. Kovacova, N. Vaxelaire, G. Le Rhun, P. Gergaud, T. Schmitz-Kempen, and E. Defay
Phys. Rev. B 90, 140101(R) (2014) - Published 6 October, 2014
Prediction of a potential high-pressure structure of
R. E. Cohen and Yangzheng Lin
Phys. Rev. B 90, 140102(R) (2014) - Published 6 October, 2014
Antiferroelectricity in thin-film from first principles
Sebastian E. Reyes-Lillo, Kevin F. Garrity, and Karin M. Rabe
Phys. Rev. B 90, 140103(R) (2014) - Published 13 October, 2014
Recently antiferroelectric-like double-hysteresis loops have been experimentally reported in ZrO, 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 that appears via a previously unrecognized mechanism where the polarization is stabilized by zone-boundary modes.
Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo
L. Shulenburger, M. P. Desjarlais, and T. R. Mattsson
Phys. Rev. B 90, 140104(R) (2014) - Published 29 October, 2014
The melting behavior of materials under pressure is one of the fundamental properties necessary for understanding a wide variety of phenomena involving materials under extreme conditions. This article presents a case study of the melting of xenon under pressure. Combining state of the art density functional theory calculations of melting with high accuracy diffusion Monte Carlo calculations of total energy, the authors call the experimentally determined melt line into question.







