Ab initio charge analysis of pure and hydrogenated perovskites

Nicolai Christian Bork, Nikolaos Bonanos, Jan Rossmeisl, Tejs Vegge

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We present a density functional theory based Bader analysis on the charge distribution in pure and hydrogenated SrTiO3. We find the hydrogen defect carries a +0.56e charge and the OH defect carrying 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 cannot be viewed as consisting of virtually independent protonic and electronic transport processes. © 2011 American Institute of Physics.
Original languageEnglish
JournalJournal of Applied Physics
Issue number3
Pages (from-to)033702
Publication statusPublished - 2011

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Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.


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