It is rather subtle to properly compute point-defect states for slabs in MPB, because the point-defect states are leaky rather than exponentially confined. This means that the artificial periodicity you impose with the supercell technique is not negligible and has a significant impact on the solutions.
In principle, it is still possible to do properly, and I've discussed it several times on this mailing list over the years (check the archives). However, my short advice is: don't do it. A program with absorbing boundary support, like Meep, is much more appropriate for computing leaky modes. Steven _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
