[Wien] Correction to the VBM

Zsolt rakzsolt at msu.edu
Fri Oct 26 18:01:21 CEST 2007


Dear wien2k users,

I've posted this question several days ago, and nobody gave any 
suggestions, so I'm posting it again. 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 find these average potentials using wien2k?

Thank you,
Zsolt Rak



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