[Ifeffit] polarization on FEFF calculation
Eugenio Paris
eugenio.paris at gmail.com
Sun May 24 05:26:53 CDT 2015
Dear all,
i have a question about polarization vector in performing the FEFF
calculation in Artemis.
I am studying the system CeOBiS2 using Bi L3-edge EXAFS. Starting from
*.cif file i'm creating the *.inp file which atoms list come out as follows:
ATOMS * this list contains 35 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 bi 0.00000
0.00000 0.00000 2.50509 4 s2.1 2.50509
2.81711 0.00000 -0.12006 4 s1.1 2.81967
-2.81711 0.00000 -0.12006 4 s1.1 2.81967
0.00000 2.81711 -0.12006 4 s1.1 2.81967
0.00000 -2.81711 -0.12006 4 s1.1 2.81967
0.00000 0.00000 -3.31180 4 s1.2 3.31180
...
Bismuth has a S atom sitting on top of him (s2) and it is square
coordinated with other four S atoms (s1).
I made measurements on single crystals using fluorescence yield. The
experimental geometry consist of the x-ray beam coming at (almost) normal
incidence which corresponds to electric field vector lying on the crystal's
ab plane.
If I perform the FEFF calculation without taking account of polarization I
obtain the first scattering paths which are
1) @S2.1@, Degen = 1, Reff = 2.5051, Rank = 100
2) @S1.1@, Degen = 4, Reff = 2.8197, Rank = 100
3) @S1.2@, Degen = 1, Reff = 3.3118, Rank = 14.78
4) ......
When I insert the line "POLARIZATION 1 0 0" in the imput file i get
1) @S2.1@, Degen = 1, Reff = 2.5051, Rank = 100
2) @S1.1@, Degen = 4, Reff = 2.8197, Rank = 100
3) @S1.2@, Degen = 1, Reff = 3.3118, Rank = 3.67
4) ......
which is exactly the same result for the first 2 scatterings, even if the
rank of higher shells is changed...
Now, my question is:
If the components of the polarization vector has to be written in the same
reference frame of the atom list i'm expecting to see a strong suppression
of the rank factor for the @S2.1@ scattering whose bond is along the
z-direction, is it correct?
the .cif file is attached
Thank you in advance,
Eugenio
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