- #1
saroj
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I have done the computations of band structure of cobalt adsorbed graphene. In 3x3 supercell of cobalt adsorbed (one cobalt atom) graphne, there is opening of band that is gap between conduction and valence band but there is no gap in 4x4 supercell of cobalt adsorbed graphene. I've done this in DFT implemented with quantum espresso. what is reason for the difference?