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Behavior of hydrogen in wide band gap oxides

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

Behavior of hydrogen in wide band gap oxides Thumbnail


K. Xiong

J. Robertson


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.


Xiong, K., Robertson, J., & Clark, S. (2007). Behavior of hydrogen in wide band gap oxides. Journal of Applied Physics, 102(8), Article 083710.

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


Published Journal Article (2.7 Mb)

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

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