dopant card

[pauhar@chem.gla.ac.uk]

Dear feffusers,

I have been investigating the xanes spectra for some perovskite systems 
using feff8.2 and have recently tried to use the dopant card. There are Ti 
atoms in the B site of my structure and I want to dope some of these sites 
with Zr. So far all that I have done is to add in the line below to the 
atoms.inp file and run feff as previously:

dopant  Zr  Ti1  0.1

However, the xanes spectra produced does not change with the concentration 
of dopant, whether it is 10% or as much as 90%. Perhaps I am being to 
simplistic in my understanding of how the dopant card works and I wondered 
if someone could explain some of the details to me.

Many thanks for your help,

Kind Regards,
Paula


Paula Harkins
Solid State Physics 
University of Glasgow
Kelvin Building
University Avenue
Glasgow
G12-8QQ


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