Abstract
We have investigated the effects of density gradient and non-linear core corrections, within the first-principles pseudopotential method, on structural and electronic properties of GaN bulk and (0 0 1) surfaces. We find that the combined use of the generalized gradient approximation and non-linear core correction for exchange and correlation (NGGA) produces important changes in structural properties. The calculated bulk valence band electronic structure shows much better agreement with experiment when the NGGA scheme is used than when the Ga 3d electrons are considered explicitly as a part of the valence shell. We have discussed the atomic structure and chemical bonding on the gallium terminated (1×1), (2×2), c(2×2) and (1×4) cubic-GaN (0 0 1) surface reconstructions, and find that the most stable of these, viz. the (1×4) structure, is characterised by a linear Ga tetramer with an energy gain of 0.29 eV per (1×1) cell over the unreconstructed (1×1) structure in agreement with previous results by Neugebauer and co-workers.
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