maybe you did not include the vacuum and maybe you did calculate from un-relaxed film. <br>Best,<br><br><div class="gmail_quote">On Wed, Sep 16, 2009 at 1:34 PM, dev sharma <span dir="ltr"><<a href="mailto:decboy9@gmail.com">decboy9@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">hi 2 all,<br><br>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. <br>
With regards,<br><font color="#888888">Dev Sharma <br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br>