Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
atom in the supercell. When i edit the super.struct file using vi editor ,
4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
xcrysden). Target Lattice type is P. I want to dope only one atom to
supercell. How it can be done.
Thought of using "structeditor" (got to know from wien2k manual), terminal
returns "command not found".
What is the significance of input for "optional shift of all atoms by same
amount" during supercell formation. What will happen if it is kept 0
(Zero). I also request you to share some articles (or their hyperlinks) on
importance of lattice type (P, F, B) for supercell.
I am interested in finding out EFG at the dopant site.
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