Defect structures which were associated with Sn-doping were characterized by means of atomistic simulations and first-principles density functional calculations. A comprehensive survey was made of defect clusters that contained up to three Sn dopants in the first and second cationic coordination shells of an O interstitial. An analysis of energetically favorable defects gave some insight into the role played by defect clusters; especially the origin of the experimentally postulated b-site preference of Sn dopants. The results showed that b-site preference occurred only in defect clusters with O interstitials, and was not intrinsic to dopants. A strong d-site preference was found in nearest-neighbor coordination to an interstitial,. Density functional calculations, using the discrete variational-embedded cluster approximation, were made of selected defect structures in order to clarify the effect of clustering upon partial atomic charges, bond-ordering and 119Sn Mössbauer parameters.

Defect Structures of Tin-Doped Indium Oxide. O.Warschkow, D.E.Ellis, G.B.González, T.O.Mason: Journal of the American Ceramic Society, 2003, 86[10], 1700-6