The electronic structure of GaN and a single Ga-vacancy in GaN crystal
GaN及其Ga空位的电子结构

The spin polarized, all electron, full potential ab initio calculations have been performed for the electronic structure of a wide band gap semiconductor GaN using the self consistent cluster embedding (SCCE) calculation method. The obtained band gap and relative positions of N 2p, N 2s and Ga 3d valence bands agree with the experimental data. Using the bulk results, the electronic structure of a single Ga-vacancy in GaN crystal (without lattice distortion) is calculated. It is shown that the Fermi level around the Ga-vacancy is much higher than the Fermi level of a normal lattice. So it should be easy for the 2p electrons at the Fermi level, which belongs to the N atoms around the Ga-vacancy, to become conducting electrons at the normal lattice.