Abstract
We present a density functional theory based Bader analysis of the charge distribution in pure and hydrogenated SrTiO3. We find that the hydrogen defect carries a +0.56e charge and the OH defect carries a +0.50e charge compared to the host oxygen. Calculations on BaNbO3, CaTiO3, and SrZrO3 support these findings. The distribution of the remaining electronic density decays exponentially with distance to the hydrogen defect. Diffusional paths are calculated wherein the hydrogenic species retain a charge between +0.57 and +0.54e showing that hydrogen permeation should not be viewed as consisting of virtually independent protonic and electronic transport processes.
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