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

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 1-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 ultraviolet spectrum. Copyright (C) 1998 Elsevier Science B.V.