PNNL

Abstract

Ab initio total energy calculations have been performed to investigate the properties of intrinsic defects in GaN. It is found that the nitrogen defects are more stable than the Ga defects under nitrogen-rich conditions, and the results are generally consistent with those obtained by recent first-principles calculations. For the four types of nitrogen interstitials investigated, relaxation of all configurations leads to a N–N split configuration. The most stable configuration for Ga interstitials is the Ga octahedral interstitial, but the energy difference between the octahedral and tetrahedral configurations is small (