Scott, This doesn't seem like too unusual a result to me. The amp ratio from feff is more of a qualitative than a quantitative prediction. Now I am just making a guess; nevertheless, a boron scattering path will probably have a significantly higher amplitude at low k compared to a Ni or Fe scattering path. This could easily be the cause of the difference you observe. Jeremy Kropf Chemical Engineering Division Argonne National Laboratory Argonne, IL 60439 Ph: 630.252.9398 Fx: 630.252.9373 kropf@cmt.anl.gov

-----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Scott Calvin Sent: Friday, March 24, 2006 1:01 PM To: XAFS Analysis using Ifeffit Subject: [Ifeffit] Odd feff result

Hi all,

I just ran a feff calculation using feff6L and got a result that surprised me a little. I was modelling a ferrite with a nickel and boron substituted for iron in a small fraction of sites. Here's part of files.dat:

file sig2 amp ratio deg nlegs r effective feff0010.dat 0.00000 2.706 2.000 3 3.7141 feff0011.dat 0.00000 26.472 20.000 3 3.7141 feff0012.dat 0.00000 4.038 2.000 3 3.7141

and the corresponding part of the paths.dat:

10 3 2.000 index, nleg, degeneracy, r= 3.7141 x y z ipot label rleg beta eta -3.126710 1.042240 1.042240 1 'Ni ' 3.4567 150.5039 0.0000 -1.146460 1.146460 1.146460 3 'O ' 1.9857 58.9923 0.0000 0.000000 0.000000 0.000000 0 'Fe ' 1.9857 150.5039 0.0000 11 3 20.000 index, nleg, degeneracy, r= 3.7141 x y z ipot label rleg beta eta 1.042240 -3.126710 1.042240 2 'Fe ' 3.4567 150.5039 0.0000 1.146460 -1.146460 1.146460 3 'O ' 1.9857 58.9923 0.0000 0.000000 0.000000 0.000000 0 'Fe ' 1.9857 150.5039 0.0000 12 3 2.000 index, nleg, degeneracy, r= 3.7141 x y z ipot label rleg beta eta -1.042240 3.126710 1.042240 4 'B ' 3.4567 150.5039 0.0000 -1.146460 1.146460 1.146460 3 'O ' 1.9857 58.9923 0.0000 0.000000 0.000000 0.000000 0 'Fe ' 1.9857 150.5039 0.0000

So here's the question. These three paths are identical except for the identity of one of the scattering atoms. The degeneracy of the path with boron and the path with nickel is the same. Why is the feff amplitude ratio for the boron-containing path higher than that of the nickel-containing path? Shouldn't nickel scatter more strongly? And yes, I double-checked...the potentials are defined correctly in the feff.inp file.

--Scott Calvin Sarah Lawrence College

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