The interdependence of defects, electronic structure and surface chemistry

Abstract

In this article we present three diverse applications of first-principles simulations to problems of materials chemistry and chemical physics. Their common characteristic is that they are essentially problems of the relationships among atomic structures and the properties they promote in real materials and real applications. The studies are on transition-metal oxide surface chemistry, the reactivity and electronic structure of sp²-bonded carbon systems, and defects and electrochromic properties in WO₃. In these demanding applications we must have concern for how realistic our model systems are and how well current implementations of DFT perform, and we comment on both.