Diffusion, release, and uptake of hydrogen in magnesium-doped gallium nitride: Theory and experiment

The diffusion and release of H and its uptake from the gas phase are modele d for Mg-doped, wurtzite GaN using formation energies and vibration frequen cies from the density-function theory. Comparison is made with rates of deu terium release and uptake measured by nuclear-reaction analysis of deuteriu m concentration. Good agreement is found when account is taken of a surface permeation barrier. (C) 2001 American Institute of Physics.