[Ifeffit] Co doped znO
segre at iit.edu
Thu Feb 12 23:41:15 CST 2009
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.
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?
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
Carlo U. Segre -- Professor of Physics
Associate Dean for Special Projects, Graduate College
Illinois Institute of Technology
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