Rationalisation of defect structure of tin- and titanium-doped α-Fe2O3 using interatomic potential calculations

Berry, Frank J.; Bohórquez, Alberto and Moore, Elaine A. (1998). Rationalisation of defect structure of tin- and titanium-doped α-Fe2O3 using interatomic potential calculations. Solid State Communications, 109(3) pp. 207–211.

DOI: https://doi.org/10.1016/S0038-1098(98)00494-3

Abstract

Two recently proposed models for the defect structure of tin-doped α-Fe2O3 have been assessed using interatomic potential calculations. The results show that a structure involving tin (or titanium) partially substituting at the octahedral iron sites as well as partially occupying the empty interstitial octahedral sites in corundum-related α-Fe2O3 is more favourable than an alternative model in which the tin (or titanium) ions only occupy the empty interstitial sites.

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