Dear all, I am trying to simulate a modified structure of graphene. I have successfully obtained the desired results for band-structure and the bandgap match closely with the experimental value (2.7 eV). But I have some problems.
1- when I calculate the density of states with the combination of different k point, results are approximately the same, attached is the file. But the main problem is that the gap does not match with the bandgap, The density of states plot gives a gap of approx. 2 eV. 2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon atoms and 1 S contribution of hydrogen atoms only. 2 S contribution of carbon is missing. with regards Haider Abbas
density.pbe.pdos.pdos_tot
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