Defect Equilibria and Kinetics in Crystalline Insulating Oxides: Bulk and Hetero-interfaces

Abstract

Metal oxides fuel our modern technology. In order to sustain a continuous technological advancement, we strive to understand, predict, and control the behavior of metal oxides under different thermodynamic conditions. Since defects are responsible for the major part of the properties of metal oxides, it is highly desirable to have powerful predictive models for defect equilibria and kinetics in oxides and their interfaces. In this chapter we show that a fruitful coupling between electronic structure methods, thermodynamics, electrostatics, and transport theory provides a coherent framework for the study of defect equilibria and kinetics of metal oxides, in their bulk as well as near their interfaces. We present demonstrations of this framework on the ZrO2 model system and discuss the remaining fronts that need further research and method development efforts.