[Wien] How to select surface states?

[Peter Blaha]

>       I am caculating the surface states of  some wide band semiconductor. I am using the slab
> and supercell model. I have a question, how to select the surface bands from the tens of bands
> that have been caculated?       

Surface states have their main character at the surface atoms (mostly s or
p-z or d-z^2 character) and the charge on the other atoms is exponentially
decreasing with distance from the surface.

Using bandstructure with "character plot" option you can nicely identify them.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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