5 Modeling the Physics and Chemistry of Interfaces in Nanodielectrics

The properties of nanodielectrics can be dominated by interfacial phenomena. This chapter reviews recent work performed using ab initio density functional theory (DFT) aimed at interfacial properties pertinent to dielectrics applications. We begin by providing an overview of the predictive power of modern DFT computations, followed by specific applications of these methods that could provide insights into the role played by interface chemistry at the atomic level. The electronic structure and dielectric constant across interfaces with atomic level resolution, electron-phonon interactions, stability of interfaces, and impurity segregation to interfaces are discussed.