TY - JOUR
T1 - Single and multiple scattering XAFS in BaZrO3
T2 - A comparison between theory and experiment
AU - Haskel, D.
AU - Ravel, B.
AU - Newville, M.
AU - Stern, E. A.
PY - 1995/3/1
Y1 - 1995/3/1
N2 - A comparison between theory and experiments is made for the XAFS of the Zr and Ba K-edges in BaZrO3. BaZrO3 is chosen because of its simple and well-understood structure but combines metallic atoms with oxygens. It is found that adding phase corrections to the theoretical XAFS significantly improves the accuracy of the structural parameters. These corrections are changes in the core electron threshold energy E0 for each single scattering path involving a different type of backscattering atom. This, together with the fact that no corrections were needed for pure metal Cu, suggests that the phase corrections needed are due to charge distribution effect which are neglected in the theory.
AB - A comparison between theory and experiments is made for the XAFS of the Zr and Ba K-edges in BaZrO3. BaZrO3 is chosen because of its simple and well-understood structure but combines metallic atoms with oxygens. It is found that adding phase corrections to the theoretical XAFS significantly improves the accuracy of the structural parameters. These corrections are changes in the core electron threshold energy E0 for each single scattering path involving a different type of backscattering atom. This, together with the fact that no corrections were needed for pure metal Cu, suggests that the phase corrections needed are due to charge distribution effect which are neglected in the theory.
UR - http://www.scopus.com/inward/record.url?scp=53849090483&partnerID=8YFLogxK
U2 - 10.1016/0921-4526(94)00654-e
DO - 10.1016/0921-4526(94)00654-e
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AN - SCOPUS:53849090483
SN - 0921-4526
VL - 208-209
SP - 151
EP - 153
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
IS - C
ER -