[Ifeffit] Re-check for build lower doping concentration structure in TKAtoms program.

Webb, Adam adamwebb at win.desy.de
Wed Nov 7 07:30:49 CST 2007


Dear Pei-chang Tsai,

Scott Calvin discussed this issue on the wiki page
http://cars9.uchicago.edu/ifeffit/Doped as do the other links. It is
rare that you can simply substitute the correct number of atoms into the
structure. The input file will not have the exact desired ratio. The
pages linked previously describe this in some detail so I won't repeat
them here.

The bottom line is that you will need to run feff several times. You
will also have to modify your model to account for the correct level of
dopant.

For such a low concentration, I would suggest method 1 on Scott's page
above. This would mean replacing 1 Li with Zn and then adjusting SO2 to
get the right amount.

Cheers,

Adam Webb


沛昌 蔡 wrote:
> Dear Prof:
>   Thanks for your link informations that about AgBr(1-x)Cl(x=0.1667), but
> in our Zn doped case the concentration x=0.06, following your ratio doping
> rule, the doped Zn atom can't replaced the second layer 7 Li atoms, it
> should stand far away from Nb core atom(~7th layer), and we make
> sure the doped effect can't be ignored, so it's a strict situation, and
> we also can't deny the possibility for Zn atom stand the second layer
> Li atoms, so can you tell us the great experiences that you deal
> with these problem.
>  
> Thanks for helping!
> Pei-chang Tsai
>  
> 
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