[Wien] Compostion( Wien2k)

[ahmad gharleghi]

Hi,

When you using doped structure,
in fact you are replacing an atom by another one.
So you should replace O on S site/position.
What should be noted is a percent of x,
You should use suitable percent in monocell and
 for every choices, you have to use supercell.
e.g if you have four S atoms in monocell, you can have x=0.0,0.25,0.5,0.75,
1.0 .

For other choices of x, such as x=0.35, you must use supercell in
this structure.

Regards,

Ahmad Gharleghi




On 5/10/07, Udai Pratap Verma <upv at airtelbroadband.in> wrote:
>
>  Dear Users,
>
> Any body can help me to calculate the electronic band structure of
> ZnOxS1-x alloy. How to change the composition of atoms in Wien2k.
>
>
>
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