Recent work on using atomic-level simulation methods to study the ferroelectric properties of
oxide materials is reviewed. In particular, it is illustrated how such methods can provide …

Switchable polarization makes ferroelectrics a critical component in memories, actuators
and electro-optic devices, and potential candidates for nanoelectronics. Although many …

We present a new interatomic potential capable of describing the cubic and tetragonal
phases of zirconia. From an analysis of molecular‐dynamics simulations of the structural …

The thermal conductivities of 40 pyrochlores with the composition A2B2O7 (A= La, Pr, Nd,
Sm, Eu, Gd, Y, Er or Lu; B= Ti, Mo, Sn, Zr or Pb) are predicted by molecular dynamics …

Atomic-level simulations are providing powerful insights into the properties of ferroelectric
materials. In particular, we illustrate the effect of the strong coupling among the dipole …

Classical shell-model potentials for describing the complex ferroelectric behaviour of barium
titanate and strontium titanate are developed and used to simulate Ba x Sr 1− x TiO 3 solid …

The Landau–Ginzburg–Devonshire phenomenological theory is employed to model and
predict the ferroelectric phase transitions and properties of single-domain potassium niobate …

A wealth of information in one accessible book. Written by international experts from
multidisciplinary fields, this in-depth exploration of oxide ultrathin films covers all aspects of …

The aim of this Chapter is to provide an account of recent advances in the first-principles
modeling of ferroelectric oxide nanostructures. Starting from a microscopic description of …

The effects of chemical and hydrostatic pressures on structural, magnetic, and electronic
properties of R 2 NiMn O 6 double perovskites, with R being a rare-earth ion, have been …