I suggest that you look in the literature for what people have used for graphene to get the band-gap "right". It may be only some functionals, or there may be issues with the 2D lattice parameters -- no idea. I am sure this has been done (many times), probably with numerous degrees of approximation all the way up to double-hybrids or GW.<div>
<br></div><div>Bi-layer graphene is a similar calculation, except you have to worry about the spacing and the fact that simple functionals such as PBE are not very good for the VDW component of the bonding. Maybe WC -- again check the literature.<br>
<br>What do you mean by "intercalated graphene" -- intercalated graphite? That is more complicated as you how to decide what concentration of intercalants to use, where, and more. Maybe also some papers on this.</div>
<div><br></div><div>If you are really lucky someone will send relevant references....<br><br><div class="gmail_quote">On Fri, Jan 25, 2013 at 9:08 AM, Krisna Swaroop Sharma <span dir="ltr"><<a href="mailto:sharma.krishnaswaroop@gmail.com" target="_blank">sharma.krishnaswaroop@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
Dear Prof. Marks
<div>Thanks a lot for extending a valuable suggestion. It works. I tested it for 10 Aungstrom. However in the band structure of graphene the v. band and c band touch at K point about 10 eV below EF and at EF band gap of about 0.5 eV is obtained. I suppose by
changing the value of 'c' , a suitable value of 'c' may be obtained to give realistic electron energy bands for single layer graphene? Should I go ahead as proposed above or take some other measure?</div>
<div>Another problem is how to proceed for the case of bi-layer graphene and intercalated graphene?</div>
<div>Your suggestions will prove to be of great value to us. Awaiting your reply & with kind regards.</div>
<div>Sincerely Yours</div>
<div>Dr. K.S. Sharma</div>
<div>The IIS University, Jaipur (India)</div>
<div><<a href="mailto:sharma.krishnaswaroop@gmail.com" target="_blank">sharma.krishnaswaroop@gmail.com</a>></div>
<div>.<br>
<br>
<div class="gmail_quote">On Tue, Jan 22, 2013 at 8:11 PM, Laurence Marks <span dir="ltr">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
You have to make c large enough to represent an isolated layer. Wien2k and most (not all) DFT codes are periodic in 3D. Perhaps c=8 Angstroms is OK..
<div>
<div><br>
<br>
<div class="gmail_quote">On Tue, Jan 22, 2013 at 8:35 AM, Krisna Swaroop Sharma <span dir="ltr">
<<a href="mailto:sharma.krishnaswaroop@gmail.com" target="_blank">sharma.krishnaswaroop@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>Dear Peter Blaha and WIEN users
<div>I was trying to solve the problem of electronic structure of 'Graphene' using WIEN 2K. For this purpose I provide a=b=1.42A, c=0, angles alpha=90, beta=90, gamma=120 and space group 191 (P6mmm), so as to obtain StructGen for graphine, but the software
does not accept c=0 and it automatically makes c=1.42A, which is not true for graphene. Though it works well for graphite when value of c is given. Can any body help me how to use WIEN 2K for 2-dimensional and 1-dimensional problems.</div>
<div>Expecting an early help & with kind regards in anticipation.</div>
<div>K.S. Sharma</div>
<div>The IIS University, Jaipur, India</div>
<div><<a href="mailto:sharma.krishnaswaroop@gmail.com" target="_blank">sharma.krishnaswaroop@gmail.com</a>></div>
<div><br>
</div>
</div>
</blockquote>
</div>
<br>
<br clear="all"><span class="HOEnZb"><font color="#888888">
<div><br>
</div>
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
<span><font color="#888888">-- <br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi </font></span><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
</font></span></blockquote>
</div>
<br>
</div>
</div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi
</div>