Dear Enyuan,
you can have a look at this paper: M. Vracar et al., Phys. Rev. B
76(2007), 174107. The paper describes an approach where a possible JT
distortion for Fe4+ in iron-doped SrTiO3 is analyzed by looking at the
Debye-Waller factor.
Best regards,
Dominik
On 09.08.2011 02:47, Enyuan
Hi Matthew, Enyuan,
You're absolutely right that the JT distortion is better described as
moving the ligand atoms. I was too focused on edit feff.inp to move
the atoms and on trying to wrap my mind around R -3 m to do the
correct distortion. Enyuan, you'll want to edit the atomic list with
a
Moving the Fe atom off-center as if it were the Ti atom in a perovskite isn't a
good way to simulate JT distortion.
In Fe3+ compounds such as goethite (I assume Fe3+, not the rare Fe4+), the
distortion consists of the two axial
distances being shorter than the 4 equatorial. You could simulate
