[Wien] Can I get some example for crystal defect?

[ahmad gharleghi]

Dear User

In your compound TaN , You want to replace Oxygen in sites

For example N , it is enouph first make your TaN structure,

Then replace O in site N .

For diffrent kind of doping , it may you are needed for SuperCell.

reagurd



On 1/9/06, 양민호 <yangmino at samsung.com> wrote:
>
> Dear All
>
> I plan to make a defective crystal model.
> For example, in TaN crystal I want to put substitutial or institutial
> Oxygen atom and to calculate its DOS.
>
> I think that a supercell should be made, next the stable Oxygen position
> should be found and then its DOS could be calculated. But I'm not sure this
> method is wright.
>
> If you have a proper example, could I share it?
>
> my best
>
> mino korea.
>
>
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