Hi Julian,

On Tue, Apr 10, 2018 at 1:30 PM, Julian Ehwald <jehwald@gmail.com> wrote:

Dear all,

I have a very general question about the phase shift. I tried to fit a rather noisy sample of Li2IrO3, where I get a first main peak around 1 angstroem, according to FEFF calculation there should be something at 1.9 and not any closer. This phase shift seems a bit too big to be true, is there something like an upper bound for a reasonable phase shift?

Best, Julian

It's a little hard for me to tell what you mean. Are you saying that Feff predicts the peak of |chi(R)| to be at 1.9 Ang, or that the first shell distance should be 1.9 Ang?

Phase-shifts for single-scattering peaks typically cause the peak of |chi(R)| to be ~0.5 Ang below the near-neighbor distance. That can vary some, but I would be surprised for it to be as big as 1 Ang.

It might be useful to post the data.

--Matt