[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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: hfO2 bulk fit to 4 A.bmp
Type: image/bmp
Size: 1557258 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20100806/96921657/attachment.bmp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: hfO2 bulk kspace.bmp
Type: image/bmp
Size: 1557258 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20100806/96921657/attachment-0001.bmp>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: HFO2 bulk 001 fit log to 4 A.txt
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20100806/96921657/attachment.txt>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Newest HfO2 Bulk Fit Aug5th.apj
Type: application/octet-stream
Size: 1540571 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20100806/96921657/attachment.obj>


More information about the Ifeffit mailing list