[Pw_forum] Tight binding model for graphene

[Hande Ustunel]

Dear Elie,

If you mean the simple Slater-Koster type tight-binding scheme that one
finds in introductory solid state books, it is a rather rudimentary, low
accuracy method for most systems and I doubt that it would be very useful
in a first-principles code. However, if you are doing it as an exercise, I
suggest you do it analytically (Saito and Dresselhaus' book essentially
does it all for you). If you need to apply it to a real project then just
do a Google search, you will get several hits.

Hope this helps,
Hande

On Mon, 22 Feb 2010, 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.
> 
>  
> 
>  
>  		 	   		  
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-- 
Hande Toffoli
Department of Physics
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