Rationalisation of defect structure of tin- and titanium-doped alpha-Fe2O3using interatomic potential calculations

Two recently proposed models for the defect structure of tin-doped alpha-Fe 2O3 have been assessed using interatomic potential calculations. The result s show that a structure involving tin (or titanium) partially substituting at the octahedral iron sites as well as partially occupying the empty inter stitial octahedral sites in corundum-related alpha-Fe2O3 is more favourable than an alternative model in which the tin (or titanium) ions only occupy the empty interstitial sites. (C) 1998 Elsevier Science Ltd. All rights res erved.