Author Topic: Zigzag graphene sheet DOS and bandstructure  (Read 2900 times)

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Offline Heinz

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Zigzag graphene sheet DOS and bandstructure
« on: May 21, 2014, 11:11 »
I have tried to calculate the bandstructure, DOS and transmission of the m=3 n=3 graphene nanosheet as attached.

The bandstructure gives .22eV bandgap but DOS shows much much bigger. Why is the difference and how can I correct it?

I used k=(1,1,100) and Ecutoff=150Ryd. You can also see the code attached. Your help is greatly apreciated.
« Last Edit: May 21, 2014, 11:14 by Heinz »

Offline Umberto Martinez

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Re: Zigzag graphene sheet DOS and bandstructure
« Reply #1 on: May 21, 2014, 11:39 »

you need to specify the k-point sampling for the DOS in the DensityOfState block.
You can do it from the Script Generator or you can modify directly your script.
note, you should add k-points also in the B direction.