[Ifeffit] Problems with fit in pyrite structure with Se substitution

[Adriana Matamoros Veloza]

Dear all,

I am fitting a crystal pyrite structure with Se substitution in one of the sulphur atoms.  I am sharing my projects in artemis. In the AMV1 project, all the parameters are sensible except for the large amplitude.  I would like to know if that could be the effect of the substitution.

In the second project AMV-2, I am finding large E0, which I tried to overcome by aligning the spectra with the theory in Athena.  However, the fitting afterwards is worse than without such correction.


https://docs.google.com/open?id=0B6dBCadbyZwFS0tDTmdDSXlWVVU (AMV-1)


https://docs.google.com/open?id=0B6dBCadbyZwFYlc2c3FKT0YtbXc (AMV-2)


Any ideas to help to solve these problems will be very much appreciated.


Kind regards,

Adriana

Dr Adriana Matamoros-Veloza
School of Earth and Environment
University of Leeds
Leeds, LS2 9JT