[Wien] Impurity level

[mkhsabra at aec.org.sy]

 Dear Dobysheva;

I have plot the band structure with character. I found that many atoms 
contribute to the lowest band in the conduction, one of them is the Si atom, 
even its contribution is less than the others. So can I say that this band is 
the Impurity level. 

thank you 

Sabra


Quoting Lyudmila Dobysheva <lyu at otf.pti.udm.ru>:

> >  I have got a supercell of InP with 16 atoms. I have changed one of the P
> > atoms with Si. As I know this Si atom ( as impurity ) will produce a level
> > in the band gap of the system (InP). I have found the band structure of
> the
> > supercell of InP with and without Si.  So how can I find it.
> 
> Dear Sabra,
> 
> I think you need a band-character plotting. It will give you the band 
> structure with weights proportional to the localization at the given atom.
> If you make the pictures for all atoms, you'll see where and which atoms give
> 
> contribution.
> Look in  8.3 SPAGHETTI (energy bandstructure plots)
> and 3.11.5 Bandstructure with band character plotting / full lines
> in userguide.
> 
> Best regards
>   Lyudmila Dobysheva 
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