[xcrysden] K-point selection in the xcrysden for graphene

[bedamani singh]

Thank you for the reply. I got the hexagonal Brillouin zone when a
parallelogram supercell
was taken. I am planning to study other graphene based systems.
I really need to clarify this point.

Thanks

On Thu, Sep 27, 2012 at 8:34 PM, Tone Kokalj <tone.kokalj at ijs.si> wrote:

> On Mon, 2012-09-24 at 16:11 +0530, beda singh wrote:
> > Hi,
> > Recently I have started using xcrysden and have some questions
> > regarding the K-point selection. I have considered a graphene
> > structure with two carbon atoms in the unit cell. From the K-path
> > selection, I can see the primitive brillouin zone is hexagonal in
> > structure and I can directly read coordinates of the symmetric points
> > viz. Gamma, M and K in the reciprocal lattice. But when I increase the
> > number of carbon atoms in the unit cell say four atoms or eight stoms,
> > the primitive brillouin zone comes out  not to be hexagonal but
> > rectangular in shape which is wrong.
>
> The shape of the Brillouin zone depends on the shape of your supercell.
> If you have chosen a rectangular supercell then also the corresponding
> Brillouin zone will be rectangular.
>
> Regards, Tone
>
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
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