Hello,
If you use doping, you can not (or should not) use the primitive cell. This
is because you will need to select a % of atoms to substitute that aren't
enough in the primitive (or minimal) cell, so you have to use a bigger cell
(supercell) with greater number of atoms. Using the primitive cell, will
generate a crystal not dopped. A dopped crystal has a "few" extra or
substituted atoms.
Other problem is how will you select the corresponding atom (or site) for
substitution. You have to use a theory to help you with this task. One of
them is the use of quase random structures where the "best" structure is
generated based in disorder and entropy.
On Sat, Jul 30, 2016, 17:51 Максим Арсентьев wrote:
> so you mean because of doping you have a supercell now? Anyway your system
> still have symmmetry - for choosing k - points use this paper. It is
> general manner. I did not dealt with supercells but do not think your
> problem is critical.
>
> 2016-07-30 23:00 GMT+04:00 Riya Rogers :
>
>> Doped means is it replacement of carbon or other molecule in vicinity?
>>
>> On 30-Jul-2016 10:38 pm, "maryam jamaati" wrote:
>>
>>> Dear siesta users,
>>>
>>> According to helpful advices of some friends (Nick, Kamaraj,..), I
>>> reduced geometry to unit cell for calculation of ZGNR band structure.
>>> Whether we have to use minimal unit cell for doped ZGNR or not?
>>>
>>> Kind regards,
>>>
>>> Maryam Jamaati
>>>
>>>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
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