Considerable attention has been focused on GaAs:N since it was discovered that the addition of nitrogen to gallium arsenide leads to a surprisingly large reduction in its band gap and changes in its electronic properties. Equally surprising was the discovery that subsequent hydrogenation largely negates these effects, generating a material whose properties are similar to those of GaAs. Infrared studies of the hydrogenated defect indicate that it contains two hydrogen atoms. Despite the efforts that have been made to understand these effects, there is to date no satisfactory model for the structure of the pertinent nitrogen-dihydrogen defect. We have investigated theoretically several possible models for this defect and suggest that a strong candidate is a nitrogendihydrogen complex of C 1h symmetry in which the two hydrogens are in specific inequivalent locations. Ab initio calculations using CRYSTAL2003 predict that this structure is indeed metastable, and while some issues remain unresolved, the relative magnitudes of the resulting force constants are consistent with those required in mass-and-spring models to fit experimental vibrational data.
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