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Dear Prof Rehr,
I have been having fun playing with your code but...... now I
desperately need to get some results, so I was wondering of you could help
me.
For some time now I have been trying to carry out calculations using
feff82 to simulate my experimental data of Mn K-edge x-ray absorption and
XMCD for the dilute ferromagnetic semiconductor system GaMnAs. So far I have
been deluding myself that I have been doing everything correctly since the
theoretical spectra compared well with the experimental XAS and, in the low
energy region, with the XMCD. However on closer inspection of the output
files (why I did not do this from the start I do not know) I have come to
think that the good agreement is fortuitous. My problem lies with the issues
of charge transfer, the high Fermi level and the electronic configuration.
Following advice you have given to others I carried out a ground state
calculation by using the NOHOLE option and included a large number of atoms
in my cluster (100 atoms). (I have attached the files to this email). I
would expect that the charge transfer on the Mn atom to be positive, a Fermi
level to be in the middle of the Mn d-states and the Ga and As 3d states not
to be involved at all in the valence region. In another attempt i edited
ival for Ga and removed the 3d states from the valence states and recompiled
the code and ran it again only to find that the d states present again the
calculated l-projected DOS. Where do you think I am going wrong?
does it make sense to limit l_fms when defining the potentials to include
only s and p states?
should the cluster size be much larger?
Thanking you in advance for your help
Tarnjit
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