Dear All,
I use the 2*2*2 supercell of Wurtzite ZnO to construct the doping model.
In my case, two Zn atoms will be substituted by Al in this
supercell. I want to calculate all of the non-equivalent doping
configurations by geometry optimization and then find the structure
with lowest total energy.
The issue is the how to determine these non-equivalent doping
configurations and then construct the correspond input file for each.
Any hints will be highly appreciated.
Best regards.
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
