Taku Onishi and Trygve Helgaker A theoretical study on the hydrogen transport mechanism in SrTiO3 perovskite. II. Scandium doping at titanium site International Journal of Quantum Chemistry 113
Cubic SrTiO3 perovskite shows high proton conductivity, which is further enhanced by nitrogen-doping. The substitution of a titanium center with a trivalent cation such as scandium (Sc3+) yields an oxygen vacancy, as in the case of N-doping. The proton-conduction mechanism in Sc-doped SrTiO3 perovskite is studied in this article by means of density functional theory. It is found that the scandium-doping has no energetic advantage in the activation energy for proton-conduction.
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