[Pw_forum] Graphene band structure

[lfhuang]

>three different bands that should not exist (namely the ones starting at 4.8 , 8.8 and one of the lines at 10 on the >y axis).
Why do they should  not exist? What's your computational parameters?  
Actually, these bands exist! These bands correspond to the so called "interlayer bands" in the intercalated graphite compounds (GICs) and  responsible for the superconductivity phenomenom in GICs. 
Reference: G. Csanyi et al., "The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds", Nature Physics vol. 1 page 42-45 (2005).

> I realized this when I compared that to other graphene band structure calculations. 
What's yours references for the graphene band structure? From a chinese paper in early 2009, you can verify the existence of the "interlayer bands" in the Fig. 1 therein. In addition, the reference [20] and [21] therein may be also useful for you.		 	   		  
Reference: Huang Liangfeng et al.,"Lattice dynamics of hydrogen-substituted graphene systems", Acta Physica Sinica vol. 58 page s306-312 (2009).

Best Wishes!
Yours Sincerely 
L.F.Huang
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L.F.Huang(黄良锋) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
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