Dear Satyasiban,
It will depend on the desired defect concentration. Generally when
people create a supercell for the introduction of defects it is to decrease
their concentration. It's likely that by exchanging the atom in this
structure, you'd be overrepresenting effects of the defects you're trying
to model, however this will of course depend on your specific situation.
Hope this helps.
Regards,
Robert Stanton
On Sat, Jan 16, 2021 at 2:22 PM Satyasiban Dash ph19d005 <
[email protected]> wrote:
> Dear members,
>
> I would like to dope an impurity in the lmo structure. So, do I need to
> to ceate a supercell or I can just replace the impurity atom with host one?
>
>
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