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Behavior of hydrogen in wide band gap oxides.

Xiong, K. and Robertson, J. and Clark, S.J. (2007) 'Behavior of hydrogen in wide band gap oxides.', Journal of applied physics., 102 (8). 083710.


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.

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Publisher 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
Record Created:18 Aug 2015 10:20
Last Modified:18 Aug 2015 14:13

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