[Wien] Graphene bandstructure
Islam, Md F
islamm at uta.edu
Tue Dec 22 16:51:29 CET 2015
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
More information about the Wien
mailing list