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 curve does not look good (very noisy, the data points
are not on the fitted line.
And: if you really want to study THIS structure, you should also do
optimization of internal positions as the Bi/As atoms want to move
around ...
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 (CdSiAsBi).
I tried doing the volume optimization with constant a:b:c ratio (option 1) and
it took a pretty large volume percent variation to obtain an energy minimum in
the energy vs. volume plot.
As can be seen from the ps file and optimize.job, I had to vary the volume upto
32% to obtain a decent curve. Somehow this much of volume variation does not
look okay to me. Can I proceed with this or is there a problem with it? Is this
much of volume variation okay?
I have attached the structure files, optimize.job and energy vs. vol plots for
reference.
regards,
Ushma Ahuja
Faculty of Engineering
M. L. Sukhadia University
Udaipur, India
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