> I'm sure this is well known to those who know, but how can I extract > the surface band structure from a slab calculation? > > More specifically, I dealing with 10-12 layer slabs, seperated by vacuum. > > What do I put into the block "BandLines" to get the surface BZ, i.e > the projection of the bulk BZ in the direction perpendicular to the > surface? If I have the surface in the (x,y) direction, for example, > how would I then set the z value of the vectors in "BandLines"? > > I'm guessing it's the same as the 1st BZ edge in that (z) direction, > but I'm guessing... > > With thanks > > Ian Shuttleworth
Dear Ian, as you are interested in the dispersion over (k_x,k_y) plane only, and the k_z dispersion is (hopefully) negligible, you can take k_z=0 (or, any other value :-) everywhere when scanning the 2-dim. Brilluin zone. In practical terms, you'll have many bands which will project onto the same regions in the 2-dim BZ, filling it densely (in the limit of infinitely many layers) while leaving other regions open. Figs.6,7 of PRB65, 184412 show an example of what you may expect. Best regards Andrei Postnikov
