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Can openMX simulate few layer graphene
Date: 2016/08/30 16:32
Name: John Chen   <>

Dear OpenMX Developers,

There are some graphene examples in OpenMX NEGF examples.
(Lead-Chain.dat and NEGF-Graphene.dat)

Are these data one layer graphene? Because there are 3 layers in file.

Then, I increased the unit cell size to study distance between graphene layers, but the band structure doesn't change.
So maybe that not the right way.

Could someone give suggestion?


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Re: Can openMX simulate few layer graphene ( No.1 )
Date: 2016/08/30 18:15
Name: Artem Pulkin

No, one of the examples is simply a 1D chain of carbon atoms. The other is graphene indeed. '' likely contains a superstructure as it is noted in the manual:

'Could someone give suggestion?' What kind of suggestion do you need? Whatever spacing you increase it will not change the band structure because the layers are decoupled already. To have a graphite (with a wrong stacking order) you actually need to decrease the spacing instead.


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