Hello,
I do not really know if my comment is related to the presence of ghost bands,
but:
1. If you wish to simulate lithiated graphene, why do you use 2 graphite layers
in your model? A single sheet of graphite (=graphene) with a large vacuum
should do the work.
2. I am not an expert in lithia
Dear Sir,
The two layers are separated by 18 Angstrom & hence there
would be no interaction between these layers and the system should be
equivalent to monolayer Graphene. The reason behind not using only one
layer is that with monolayer with space group P1 provides states at Fermi
en
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