FIRST-PRINCIPLES INVESTIGATIONS OF THE ELECTRONIC, OPTICAL AND CHEMICAL BONDING PROPERTIES OF SNO2

The electronic structure of the rutile-type oxide SnO2 is examined sel f-consistently using the augmented-spherical-wave (ASW) method within the density-functional theory (DFT). The influence of hybridization be tween the different 1-states on the chemical bonding is discussed from the density-of-states (DOS) and the crystal-orbital-overlap-populatio n (COOP) results. A description of the nature of chemical bonding in S nO2 is provided along with the investigation of the optical properties . An overall agreement was found between the calculated and the experi mental optical properties in the ultraviolet spectrum. Copyright (C) 1 998 Elsevier Science B.V.