[Ifeffit] Atoms & Feff of cofe2o4

[Bruce Ravel]

You should start by reading S. Calvin et al, Phys. Rev. B 66, 224405
(2002) and question 14 at
   http://cars9.uchicago.edu/iffwiki/FAQ/FeffitModeling

B

On Tuesday 22 January 2008 18:21:50 Tai-Yen Chen wrote:
> Dear all
>    I have one question about crystal structure
> construction:
> our lab want to simulate exafs spectrum of CoFe2o4. For
> the normal spinel structure, the Co is at the Td site and
> Fe is at the Oh site. The number of ions (Co) in Td is
> only half amount of the ions (Fe) in Oh site. However, the
> case we are especially interested in is the inversed
> spinel form (which means we want to put the Co2+ in the Oh
> site). In this case, all the Td will be Fe, but the Oh
> will be Co+Fe. How can I create the atom page to do the
> theoretical calculation?
> Thanks!!
>
> TaiYen Chen 979-739-7772
> Department of Chemistry
> Texas A&M University
> P.O. Box 30012
> College Station, TX 77842-3012
>
> Visit us on the web at http://www.chem.tamu.edu
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-- 
 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/