[Wien] AB0.6C0.4 structure

[Peter Blaha]

Yes, that you can say.

Typically the exact stoichiometry might not be so important compared to 
the distribution of your atoms.
The relevance depends in particular on the size of your supercell and 
the types of order you introduced.
It can make a lot of difference if you have different local environments 
for the same elements in the cell and also checked for some preferential 
short-range order.

Regards
Am 13.08.2016 um 11:16 schrieb ‪Amir lot‬ ‪:
> Dear Wien2k-users,
>
> Suppose I would like to study AB0.6C0.4compound using AB structure and
> replacing B atom with C atom.
>
> I could make AB0.612C0.398structure using  "supercell" program and AB
> structure.
>
> Can we say results of AB0.6C0.4 will be the same as AB0.612C0.398?
>
> With best,
>
> Amir
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------