[Pw_forum] (no subject)

[Nicola Marzari]

kajal jindal wrote:
> 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)

Dear Miss Kajal,


it probably made some bonds - simplest way to tell would be to look at 
the charge
density, or the charge density difference between the two cases (use the 
unit cell
of the doped system, but relax fully the atoms in both cases).

Sure, the N will affect your band structures.

Might be worth studying the media.quantum-espresso.org lectures.


             nicola


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Prof Nicola Marzari   Department of Materials Science and Engineering
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