Dear Sir,<br> Like i want to make films of ZnO, then should i make a 2*2*2 supercell of ZnO and put vacuum in between two layers ??? It means we are using two mono layers seprated by vacuum ??? and Sir, how we will put vaccum between two layers means which inputs to study ? Sir ZnO is ibrav=4, and if i will put vacuum between supercell will the ibrav=4 not change ??? Is there any example/material to study related or any such problem in forum ??<br>
Thanks ,<br>With regards,<br>Dev Sharma,<br>Univeristy of Delhi<br><br><div class="gmail_quote">On Wed, Sep 16, 2009 at 11:22 PM, Stefano Baroni <span dir="ltr"><<a href="mailto:baroni@sissa.it">baroni@sissa.it</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;"><div style=""><br><div><div class="im"><div>On Sep 16, 2009, at 7:34 PM, dev sharma wrote:</div>
<br><blockquote type="cite">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 .. </blockquote>
<div><br></div></div><div>Not to me ...</div><div class="im"><br><blockquote type="cite">How to make a structure of film ??? </blockquote><div><br></div></div>using supercells "intercalated" with vacuum, the same way you would to simulate a surface. Only, in this case the thickness of the slab is not an artifact of the model, but corresponds to the physical thickness of the film (if the film is thin enough to be simulated with a supercell)</div>
<div><br></div><div>SB</div><div><br><blockquote type="cite"><div class="im">Thanks in advance. <br> With regards,<br>Dev Sharma <br></div> _______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
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