[Ifeffit] Physical meaning of POLARIZATION card 0 0 1
Chris Patridge
cpatridge8407 at gmail.com
Fri Aug 6 10:45:10 CDT 2010
Hello everyone,
I am working on modeling HfO2 using L3 Hf edge data. Using the default
Feff input generated in Artemis, there is some significant mismatch
between the data and theory so I augmented the Feff file by adding the
POLARIZATION card setting the values of x y z to (0 0 1). Summing the
theoretical paths in this calculation looked much closer and fitting the
theory gives the results pasted in the text file. Does this POL card
setting mean that the electric vector is along the z/c axis of the
crystal axis? I did read the Feff manual and the POL card but I am
still confused how to relate these to the crystal structure and
orientation.
Thank you all in advance,
--
Chris Patridge
PhD. Candidate
Dept. of Chemistry
SUNY University at Buffalo
Buffalo, NY 14260
Contact: 315-529-0501
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