Of course, I fully agree with you !Either you go with a 64 atoms cell (3.125 %
doping) calculation which could take several weeks ... or just assume that the
parameters obtained from 8 atoms unit cell (25% doping) are good enough and use
them in the super cell.
For the U parameter, it could be
Dear Dr. HOUARI,
Thank you for your reply. I did not correct the band gap in any system.
I am hoping if I apply some U parameter to Zn-3d, Co-3d and maybe to
S-3p, I can capture the physics better. In this pursuit, some V
parameter might also be an option. But this is not the problem I am
Dear Abdul Muhaymen,
You say that your results are fine, except the band gap ! How did you correct
it in pure ZnS, before Co-doping ?
The most commun way in DFT is hybrid functionals (like HSE 06), which obviously
are very demanding in computational cost. So the DFT+U (+V) could be a nice
Hello all,
I am investigating single TM dopant in wide band gap semiconductors such
as Co in ZnS. I am using a 64 atoms supercell where I replaced one of
the Zn atom with a Co atom. I tested several convergence with respect to
the supercell size. My results seem fine except the band gap. Now
