[Pw_forum] selection of number of unit cells

[Nkosinathi Malaza]

Hi,

How do I write on the forum, please assist me.

Warm regards
N.Malaza

On Thu, Jul 16, 2015 at 5:23 PM, chaitanya varma <chvar81 at yahoo.co.in>
wrote:

> I am presently working on Ni-Zn ferrite doped with divalent and trivalent
> ions
> i did work by synthesizing samples using sol-gel methods and did other
> experimental work.
> now i am interested in giving explanation by doing DFT work.
>
> in this regard i want to how can two or more unit cells be selected
> (given) to do calculation
>
> one unit contains 56 atoms [8*  (NiZn)Fe2O4- molecules- spinel phase]
> if i doped like 0.04 Co2+ in place of Ni2+
> i may need more unit cells to know the effect of Cobalt. since even small
> amount of cobalt is enough to change magnetic anisotropy drastically.
>
> Chaitanya Varma M
>
>
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