I am trying to work on volume optimization of a doped material, CdSiAsBi.
No, you are NOT studying a doped material, you study an artificially
ordered CdSiAsBi compound. 50% doping is not a doping.
And: yes, Bi is much larger than As, so most likely a large volume is ok.
And: Your E-vol
Dear Wien2k users,
I am trying to work on volume optimization of a doped material, CdSiAsBi.
The base material was CdSiAs2 and then it was doped with a bismuth atom (in a
1x1x1 supercell).
The structure thus changes from tetragonal body centred (CdSiAs2) to
orthorhombic body centred
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