[Wien] continuing: 'LAPW2' - semicore band-ranges too large, ghostbands ?

[shamik chakrabarti]

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
energy for Graphene (as obtained using quantum espresso) while we should
have zero states at Dirac points for Graphene. However, with space group
P63_mmc (with two layers separated by 18 Angstrom) we are
getting characteristic DOS of Graphene.

Also, stoichiometry can be compared with the details as evident in the
following paper.:

DOI: 10.1039/C6RA00101G.


Looking forward to your further advice.
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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