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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