Computer modelling of defects and transport in perovskite oxides

Abstract

This paper presents recent investigations of the defect, ion transport and surface properties of ABO 3 perovskite-structured oxides using advanced computer simulation techniques. The principal methodologies are outlined which include techniques based upon energy minimisation and interatomic potentials, and quantum mechanical (QM) methods. The scope of computational studies of perovskites is illustrated by contemporary work on the topical systems LaGaO 3, LaCoO 3 and CaZrO 3; the properties examined include mechanisms of oxygen ion migration, dopant–defect association, dynamics of proton diffusion and, finally, structures of oxide surfaces.