[Pw_forum] U corrections on atoms

[FARAH MARSUSI]

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.​
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