[Ifeffit] A feff question
SCalvin at slc.edu
Fri Jul 7 22:31:44 CDT 2006
I know how to handle doping in feff/ifeffit/artemis, but I'm not so
confident with crystal structures that have a large fraction of
vacancies. Suppose a site has a SOF of 0.50...and no other atom that
substitutes. I could run atoms with the site filled, and then run
feff, and then use Artemis to cut the amplitude of paths involving
that scatterer in half...but will the feff calculation be anywhere
near correct? It seems to me like this is a little like running a 6
angstrom cluster and then taking paths out to 6 angstroms--in that
case, those last paths aren't very accurate because feff treats those
atoms as if they are missing some neighbors. In this case, we have
the opposite problem, with feff treating atoms as having more
neighbors than they do.
I guess one solution would be to go into the feff.inp file and remove
roughly the right fraction of the atoms in question. Is that the
standard way on handling this?
Sarah Lawrence College
P.S. I'll look forward to seeing many of you in a couple of days!
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