Hi Jan First of all, you have to build a supercell without vacuum, for your surface ... so you have a redundant definition for your bulk, but one with machtes with your surface cell. Of course you dont need as many atomic layers as for the slab case ...
Second, you must calculate the band-structe for this redundant bulk super cell, but specifying the k-points just in the directions which will be periodic in your slab calculation. Thats your projetected "surface" band structure in a bulk material. Sorry for the text without a long explanation or revision ... I'm really busy right now! If you need more help than that just drop me a line! Ney On Tue, Apr 20, 2010 at 4:04 PM, Ian Shuttleworth < [email protected]> wrote: > 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 >
