Re: dopant card

[Bruce Ravel <ravel@phys.washington.edu>]

On Friday 17 October 2003 01:53 pm, pauhar@chem.gla.ac.uk wrote:
> 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,

Paula,

Read the following link, which is from the Ifeffit mailing list
archives, 

  http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2002-July/000092.html

If you still have any questions regarding how Atoms treats site
occupancy and how the user of Feff should treat site occupancy, do not
hesitate to ask me or the Feffusers mailing list.

Regards,
Bruce
  

-- 
 Bruce Ravel  ----------------------------------- ravel@phys.washington.edu
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 Naval Research Laboratory                          phone: (1) 202 767 5947
 Washington DC 20375, USA                             fax: (1) 202 767 1697

 NRL Synchrotron Radiation Consortium (NRL-SRC)
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 National Synchrotron Light Source
 Brookhaven National Laboratory, Upton, NY 11973

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/