First-principles investigations of the electronic, optical and chemical bonding properties of SnO{sub}2

摘要

The electronic structure of the rutile-type oxide SnO{sub}2 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 onthe 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 SnO{sub}2 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.