<div dir="auto">Specially if I want LiC6 unit cell?...</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Dec 30, 2022, 18:47 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">Dear Prof. Blaha,<div dir="auto"> . . . . . . Thank you for your reply Sir. I have a very dumb question. Whether the voltage simulated by this attached structure will provide the same as will be provided by the single unit cell?</div><div dir="auto"><br></div><div dir="auto">With kind regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Dec 30, 2022, 18:03 Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">This is not the smallest unit cell of graphene but a 3 times larger <br>
monoclinic cell.<br>
<br>
Start with graphite, remove the atoms at the second z=0.75 layer and <br>
eventually add some vacuum along z.<br>
<br>
<br>
Am 29.12.2022 um 18:34 schrieb shamik chakrabarti:<br>
> The structure of monolayer Graphenbe as I have used is attached for your <br>
> reference.<br>
> <br>
> On Thu, 29 Dec 2022 at 18:32, shamik chakrabarti <br>
> <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a> <mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
> <br>
> Dear Wien2k users,<br>
> <br>
> I have simulated a structure of Graphene<br>
> monolayer with primitive cell. I am getting DOS & voltage<br>
> accurately. However, while plotting band structure I am facing a<br>
> problem. In hexagonal Graphene the band structure can be obtained<br>
> with Gamma-M-K-Gamma, where K is the dirac point. However, in my<br>
> primitive cell I am getting a Brillouin Zone of reciprocal lattice &<br>
> not able to detect the Dirac point.<br>
> <br>
> The purpose of taking a primitive cell of monolayer Graphene lies on<br>
> the fact that I need control over all the C atoms.<br>
> <br>
> Looking forward to hearing from you.<br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
> <br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
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-- <br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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