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Hi All,
I have a question regarding FEFF calculations
on a charged cluster of atoms. As already discussed in one of the previous
mails, one should vary Vr in the EXCHANGE card to simulate charged clusters
and try to fit the experimental data. Does the positive sign of Vr means
moving the Fermi level to the right, therefore accommodating more electrons
(i.e., having a negatively charged cluster)? And vice versa, does the negative
sigh of Vr would correspond to a positively charged cluster? I'm
trying to fit some XANES spectra of different impurities in CdTe, and from these
fits extract, if possible, hints about the charge state of the
impurities.
Best regards,
Dr. Vasil Koteski
Vinca Institute of nuclear sciences
POBox 522 11001 Belgrade
Serbia and Montenegro
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