[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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