Abstract
AbstractWe describe a novel conguration of the Mg-H complex in GaN, which is not the lowest-energy conguration at T =0 but is stabilized at elevated temperatures by the large entropy associated with a set of low-energy rotational excitations. We focus on a comparison with two types of experimental results: (1) vibrational spectroscopy using polarized light [B. Clerjaud et al., Phys. Rev. B 61, 8328 (2000)]; and (2) ion-channeling [W. Wampler et al., J. Appl. Phys. 90, 108 (2001)]. New results on the predicted quantum-mechanical delocalization of the hydrogen atom and on the ect of replacing hydrogen with deuterium are reported.
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