[Wien] Energy of the valence band maximum

Zsolt rakzsolt at msu.edu
Wed Oct 24 17:30:16 CEST 2007


Dear wien2k users,

I'm doing band structure calculations on defect-containing supercells, 
and I want to evaluate the binding energies of the defect states. For 
this, I want to find the valence band maximum (VBM) of the 
defect-containing supercell.  A widely used method in the literature 
(e.g. PRB *58*, 1367), is to approximate VBM in the presence of the 
defect by:

E(VBM, defect) = E(VBM, host) +( <V(defect)>  - <V(host)> ),

where <V(defect)> and <V(host)> are the  average effective potentials in 
the defect-containing and defect-free supercells, respectively.My 
question is how can I calculate these average potentials using wien2k?

Thank you,
Zsolt Rak


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