Ab initio charge analysis of pure and hydrogenated perovskites
Publication: Research - peer-review › Journal article – Annual report year: 2011
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 language | English |
|---|---|
| Journal | Journal of Applied Physics |
| Publication date | 2011 |
| Volume | 109 |
| Journal number | 3 |
| Pages | 033702 |
| ISSN | 0021-8979 |
| DOIs | |
| State | Published |
Bibliographical note
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.
| Citations | Web of Science® Times Cited: 7 |
|---|
Keywords
- Batteries and carbon-free chemical energy storage
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