Hi everyone,
I think connected to this problem is evaluation of donor or acceptor
levels in doped materials. So if you want to find donor level you should
use something like:
X(0/+) = R(0/+) + [E(X0) − E(X+)] − [E(R0) − E(R+)]
where R(0/+) is donor level of reference state (this is known
experimentally), E(X0) is the total energy of
the supercell in the neutral charge state containing defect whose levels
are being calculated and so on.
I was puzzled what to do to find E(X+), and the only thing I could think
of is to set NetCharge to +1.
If you are trying to find acceptor levels, there is similar formula but
now you have to find E(X-). So I set NetCharge to -1.
The agreement between what I got and some known experimentally obtained
data are quite well using this approach.
In the previous mail John Baba said that we can't use NetCharge -1 in
bulk. Can anyone explain why?
Thanks
Bozidar
