Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at
the K-point and bands cross with a linear dispersion.
From where do you know that graphene has a gap in your calculations ??
From :gap in the scf file or from plotting the bandstructure or ...
It the state at K is not degenerate, you have the wrong symmetry and are
not doing graphene.
Am 22.12.2015 um 16:51 schrieb Islam, Md F:
Hi,
I am trying to do a bandstructure calculation of graphene to check if I
can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
very dense mesh but the gap does not close. So I am wondering if anyone
have any suggestion about how to do it in Wien2k.
Thanks,
Fhokrul
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