Abstract
Advances in first-principles computational approaches have, over the past fifteen years, made possible the investigation of physical properties of ferroelectric systems. In particular, such approaches have led to a microscopic understanding of the occurrence of ferroelectricity in perovskite oxides at ambient pressure. In this article, we report ab initio studies on the effect of hydrostatic pressure on the ferroelectricity in perovskites and related materials. We found that, unlike common belief, these materials exhibit ferroelectricity at high enough pressure. We also explain, in detail the (unusual) nature of this ferroelectricity.
Acknowledgements
We would like to thank S. Prosandeev and I. Ponomareva for useful discussions. This work is supported by ONR grants N00014-01-1-0365, N00014-04-1-0413 and N00014-01-1-0600, by NSF grant DMR-0404335, and by DOE grant DE-FG02-05ER46188.