[Pw_forum] Tight binding model for graphene

[Nicola Marzari]

Elie Moujaes wrote:
> Dear all,
>  
> I am a beginner in using Quantum Espresso (well computational 
> techniques in general). I am trying to use the tight binding (TB) 
> model to calculate energy bands in graphene. Is there a package for 
> the TB model in Espresso or does it need to be implemented?
>  
> Thanks in advance.
>  
Dear Elie,

If you are interested in the energy bands (as opposed to the total 
energy), then Wannier90, interfaced to PWSCF/QE, would give you essentially a perfect ab-initio derived tight binding model - working
particularly well for graphene.

You can have a look at our 2005 PRL (Y-S Lee et al) and 2009 Nanoletters
(G. Cantele et al) on the matter.
		

				nicola
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Prof Nicola Marzari   Department of Materials Science and Engineering
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