[Pw_forum] (no subject)

[kajal jindal]

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)
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