[Ifeffit] Co doped znO

[Carlo Segre]

hi Guvenc:

assuming that you are interested in the Co edge of a Co atom substituted 
for Zn in the ZnO structure you can do it as follows. First, you start 
with an atoms.inp file for ZnO.  Generate the cluster at the radius of 
interest to you and then edit the resulting feff.inp file to replace the 
central Zn atom with a Co.  You will need to change the line above the 
list of atoms and positions which identifies the atoms with potential "0" 
from Zn to Co (make sure you change the atomic number too.

once you have done this, you can simply run FEFF to get the paths for a 
single Co atom embedded in ZnO.

hope this helps.

Carlo

On Thu, 12 Feb 2009, Guvenc Akgul (gakgul) wrote:

> dear all
> I want to figure out and plot theorical  Co doped ZnO using FEFF8. how can I do it?
> thanks
> guven
>
>
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-- 
Carlo U. Segre -- Professor of Physics
Associate Dean for Special Projects, Graduate College
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://www.iit.edu/~segre   segre at debian.org