Behavior of hydrogen in wide band gap oxides

Xiong, K.; Robertson, J.; Clark, S.J.

doi:10.1063/1.2798910

Behavior of hydrogen in wide band gap oxides

Xiong, K.; Robertson, J.; Clark, S.J.

Authors

K. Xiong

J. Robertson

Professor Stewart Clark s.j.clark@durham.ac.uk
Professor

Abstract

The energy levels of interstitial hydrogen in various wide band gap oxides are calculated using a density function based method that does not need a band gap correction. The positive charge state has a large stabilization energy due to the formation of an O–H bond. The hydrogen level is found to be shallow in CdO, ZrO2, HfO2, La2O3, LaAlO3, SnO2, TiO2, SrTiO3, PbTiO3, and SrBi2Ta2O9, but deep in MgO, Al2O3, SiO2, ZrSiO4, HfSiO4, and SrZrO3. It is borderline in SrO. The predictions are found to agree well with the experimental behavior of muonium in these oxides.

Citation

Xiong, K., Robertson, J., & Clark, S. (2007). Behavior of hydrogen in wide band gap oxides. Journal of Applied Physics, 102(8), Article 083710. https://doi.org/10.1063/1.2798910

Journal Article Type	Article
Acceptance Date	Aug 27, 2007
Publication Date	Oct 15, 2007
Deposit Date	Jan 31, 2012
Publicly Available Date	Aug 18, 2015
Journal	Journal of Applied Physics
Print ISSN	0021-8979
Electronic ISSN	1089-7550
Publisher	American Institute of Physics
Peer Reviewed	Peer Reviewed
Volume	102
Issue	8
Article Number	083710
DOI	https://doi.org/10.1063/1.2798910

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Copyright Statement
© 2007 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. The following article appeared in Journal of Applied Physics 102, 083710 (2007) and may be found at http://dx.doi.org/10.1063/1.2798910