[Wien] vacuum states in graphene slab calculations

katrusiat katrusiat at yandex.ua
Fri Jul 8 17:54:44 CEST 2011


Dear Wien2k community,

I perform slab calculations for the graphene single layers separated by ~ 10 A of vacuum.
In the bandstructure that comes out one sees a dense bunch of bands ~ 3 eV above the Fermi level which have parabolic behavior at the Gamma point.
Supposedly, these bands are the plane-wave states which describe the vast interstitial region.

My question is the following: If this interpretation of the dense bands above the Fermi level as plane-wave states is correct,
then these bands should be considered as artifacts of the Wien2k basis set. Can one get rid of them somehow?

Thanks!
Kateryna Foyevtsova


More information about the Wien mailing list