The method used is appropriate, the procedure used is not the standard one. Formation energies are not reported, but geometric relaxations for the neutral state are, in some detail. However, since the LDA is not a any-body quasiparticle theory, the calc evels are not guaranteed to coincide with the real ones. Incidentally, all the relaxations and geometries reported apply to the neutral state only, since this appears to be the only charge state treated. The levels reported in the paper, at least those that can be compared to existing standard results, are nevertheless quite reasonable.
Acceptor levels are unerestimated somewhat.
This may make a deal of difference, of course, in that e.g. a level which is shallow with respect to the theoretical gap may not be shallow in reality. A final comment is that while levels and relaxations are interesting, formation energies, not studied here, are what determines whether or not the impurity will be incorporated and be therewith relevant in practice. This discussion is moderated by I. Gorczyca . No messages have been received and accepted for this discussion. Message Contribution Form Fill out this form to contribute a message on a new subject to this discussion.