First-principles based modelling of ferroelectrics

Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb1/2Mn1/2)O3 as a candidate semiconducting fer...

Physics of thin-film ferroelectric oxides

This review covers important advances in recent years in the physics of thin-film ferroelectric oxides, the strongest emphasis being on those aspects particular to ferroelectrics in thin-film form. The authors introduce the current state of development in the application of ferroelectric thin films for electronic devices and discuss the physics relevant for the performance and failure of these ...

Hyperferroelectrics: proper ferroelectrics with persistent polarization.

All known proper ferroelectrics are unable to polarize normal to a surface or interface if the resulting depolarization field is unscreened, but there is no fundamental principle that enforces this behavior. In this work, we introduce hyperferroelectrics, a new class of proper ferroelectrics which polarize even when the depolarization field is unscreened, this condition being equivalent to inst...

Random local strain effects in homovalent-substituted relaxor ferroelectrics: a first-principles study of BaTi0.74Zr0.26O3

2 2 A pr 1 99 8 First - Principles Studies of Local Order in

A key to optimizing the growth of the new single-crystal relaxor ferroelectrics [1] is resolving basic questions concerning their structural properties and energetics. We report on initial first-principles total energy and force calculations, examining the energetics of local order in PZN type relaxors.