It is clear that when you change the composition, the space group will
change. Your results look plausble.
However: Please not that you are NOT simulationg a "doped" material but
an ordered compound with some particular chemical formulae. Such an
ordered arrangement is usually not observed in experiment (otherwise
X-ray diffraction would find these other space groups).
Doping means "disorder". To simulate this, you need much larger
supercells and have to distribute the atoms randomly (or at least test
by total energies what is the best distribution).
Best regards
Am 24.02.2020 um 18:59 schrieb Abhijeet Jaysingrao Kale (P18PH001):
Dear WIEN2k Users,
I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1 version.
Currently, I am studying A2BB'X6 material. For the same, it is required
to generate a 2*2*2 supercell. I want to substitute the B atom in
A2BB'X6 by C. The desired doping percentage are 25% C, 50%C and 75%C.
For 25%C and 75%C, the space group of generated supercell changed
to pm-3m from fm-3m of a pristine unit cell of A2BB'X6 . However, with
50%C in A2BB'X6 material (i.e A2B50%B'50%X6 ) case, the generated
supercell exists in a very different space group of P4/mmm (tetragonal).
I would like to know if both the changes i.e. "fm-3m to pm3m" and
"fm-3m to P4/mmm" are okay to move on with. If not, then please suggest
how to deal with it.
Thanks.
regards,
Abhijeet
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