First principles calculations, crystal chemistry and properties of ferroelectric perovskites

Using data obtained by ab initio calculations on a variety of ferroelectric (FE) perovskite solid solutions, we show that dependence of local structure of these complex materials on composition can be naturally understood in terms of crystal chemical concepts. Large supercell density functional theory calculations allow accurate description of interatomic interactions which can be directly linked to the technologically important macroscopic properties of the material through structure-property correlations. The obtained relationships between atomic characteristics and bulk solid-state behavior provide guidance for synthesis of next-generation ferroelectric materials.