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 modeled for Mg-doped, wurtzite GaN using formation energies and vibration frequencies from the density-function theory. Comparison is made with rates of deuterium release and uptake measured by nuclear-reaction analysis of deuterium concentration. Good agreement is found when account is taken of a surface permeation barrier.