Computer modelling of metal oxides

Abstract

Metal oxide ceramics constitute a group of inorganic compounds with a rich set of properties that have found use in many technological applications of present relevance. Defects in the crystalline structure of these materials account for some of their more attractive characteristics. The properties and compounds that are central to this work are the ionic conductivity in cerium dioxide electrolytes and the combination of a high electronic conductivity with transparency in cadmium oxide. The evolution of these attributes in the presence of defects are investigated using both first principles and interaction potential methods.