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 I want
to apply the U correction to that Co-3d (and maybe to S-2p). For this,
is it possible to use the unit cell (8 atoms) and run hp.x to get the U
values? Or do I have to run hp.x with the large supercell (2*2*2 unit
cell=64 atoms)?
Also, at the beginning of our studies, during the structural relaxation
phase, we first found our lattice parameter for the host semiconductor
from multiple scf calculations and subsequently running an eos analysis
(ev.x). Then we ran relax calculation but not vc-relax. We keep this
lattice parameter constant and when introducing new dopants, we only
vary the atomic positions (calculation='relax'). In this case, when
running hp.x, could we replace the vc-relax calculation with relax
calculation to self-consistently get the U values?
Thanks,
Abdul Muhaymin
Graduate (MS) student, Materials Science and Nanotechnology
Bilkent University, Ankara.
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