Defect behavior in oxides: Insights from modern atomistic simulation methods

Abstract Oxide ceramics are important for a large number of technological applications. In most cases, the behavior of defects determines the properties of the oxide that make it appealing. Thus, understanding defect properties – thermodynamic and kinetic – is central for optimizing structure/property relationships for oxides. Here, we provide a perspective on the use of modern computational capabilities to interrogate defect properties in complex oxides. We focus on three aspects: the screening of multiple defect reactions in a large set of oxide chemistries to determine dominant defect structure, the interaction of ionic and electronic defects, and the kinetic properties of defects. These examples serve to illustrate the types of insights that can be gained when applying new methodologies, combined with modern computational resources, to advance the understanding of these materials.