[QE-users] Doping

[Satyasiban Dash ph19d005]

Thank you

On Sun 17 Jan, 2021, 1:01 AM Robert Stanton, <stantor at clarkson.edu> wrote:

> 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 <
> ph19d005 at smail.iitm.ac.in> 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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