How to derive the projected bulk band structure?

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zzhlax · #1 Post by **zzhlax** » Fri Nov 11, 2011 8:11 am

Hi everyone,
I want to distinguish the surface state or surface resonance in the band structure for a surface from the bulk states. Someone says that the perpendicular component of each sampled k point in the surface BZ must be run over in the bulk BZ to derive the energy range for the bulk. Then the band in the energy gap will be the surface state and the band coupled with the bulk state will be the surface resonance. However, we know that the eigenvalues in the surface and bulk are on different energy scale and cannot be compared directly. How can the derived energy range at a sampled k point from the bulk calculation be fitted to the surface band structure?
Thanks a lot.

zzhlax · #2 Post by **zzhlax** » Tue Nov 15, 2011 5:59 am

Is the administrator online? Or others can give some advice or hints?

tlchan · #3 Post by **tlchan** » Wed Nov 16, 2011 10:05 am

I believe your question is to align the bulk band structure to the surface band structure. There are several methods to do so. If your slab is thick enough, you can align the local self-consistent potential of the bulk to the potential close to the center of the slab. The shift needed to align the self-consistent potentials can be applied to the band structure as well.

zzhlax · #4 Post by **zzhlax** » Wed Nov 16, 2011 11:36 am

Thank you very much