[Pw_forum] thin film construction

[Duy Le]

maybe you did not include the vacuum and maybe you did calculate from
un-relaxed film.
Best,

On Wed, Sep 16, 2009 at 1:34 PM, dev sharma <decboy9 at gmail.com> wrote:

> hi 2 all,
>
> I am somewhat confused about construction of a film. like whenever we
> calculate the band gap of a unit cell of any system and 2*2*2 supercell  of
> that system we get the same value whereas when one moves from nano regime to
> larger scale the band gap should decrease. It means that the unit cell is
> treated as crystal.So, if i construct a film , by taking it as 2*2*1
> supercell, it will again consider it as sum of crystals and will yield the
> same results ?????  Hope so that my question is clear .. How to make a
> structure of  film ??? Thanks in advance.
> With regards,
> Dev Sharma
>
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>


-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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