Hii, I am working on ZnO doped with Nitrogen .I have used 2*2*2 ZnO supercell ..If i replace 1 Zn atom by 1 N atom in that supercell,doped N atom does not make any bonds with the surrounding atoms even after optimizing the lattice constants and atomic positions..It remains at that position as an isolated atom only...So can anybody plz suggest me what should i do in this case????Also i want to know that whether this will affect my band structure calculations???
sincerely, Miss Kajal (UTA)(University of Delhi) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091029/078954f1/attachment.htm
