Dear all, 1- When we deal with a defect on a 2D bipartite structure like graphene, which breaking the balance of the sub-lattices, the energy of orbitals of which atoms may be corrected by U parameter in a DFT+U calculation, all atoms subjected to this unbalanced, or only atoms near the defect? 2- Since these are mobile electrons interact with electrons in the localized orbitals during hopping, is it correct to expect that the shifting up of the lowest unoccupied state energy versus U value be larger than the shifting down of the highest occupied state energy versus U?
Best regards, F. Marsusi, Department of Physics, Amirkabir University of Technology. -- This email was Anti Virus checked by Security Gateway.
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