<html dir=""><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body style="font-size: 10pt; font-family: Arial; background-image: none; background-repeat: repeat; background-attachment: fixed;"><div align="left">Dear all,<br><br>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?<br>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?<br></div><br><div class="x-axi-signature"><br><div class="x-axi-signature" style="; font-size: 10pt; font-family: Arial;">Best regards,<div><br></div><div>F. Marsusi,<br>Department of Physics,<br>Amirkabir University of Technology.</div></div></div></body></html><pre>
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