Alexander Shaposhnikov wrote: > I have tried several slab models and the first conduction band > is still meaningless, i.e. much higher than it should be in real crystall. > I have not tried to optimize the structures though.
Have you subtracted the value of the vacuum level from the edge of the conduction band? in a slab geometry the vacuum level is given by the average hartree potential in the vacuum region, in between the slab. HTH Davide
