First-principles investigations of the electronic, optical and chemical bonding properties of SnO2

Abstract

The electronic structure of the rutile-type oxide SnO₂ is examined self-consistently using the augmented-spherical-wave (ASW) method within the density-functional theory (DFT). The influence of hybridization between the different l-states on the chemical bonding is discussed from the density-of-states (DOS) and the crystal orbital overlap population (COOP) results. A description of the nature of chemical bonding in SnO₂ is provided along with the investigation of the optical properties. An overall agreement was found between the calculated and the experimental optical properties in the UV spectrum.