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
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>
> Message: 1
> Date: Mon, 8 Aug 2011 20:47:52 -0400
> From: Enyuan Hu
> To: ifeffit
> Subject: [Ifeffit] how to consider Jahn-Teller distortion?
> Message-ID:
> >
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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
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 t
Hi Enyuan,
On Mon, Aug 8, 2011 at 7:47 PM, Enyuan Hu wrote:
> Dear all,
> I'm trying to fit the Fe K-edge EXAFS data and I appreciate that Fe in my
> sample mainly exists as Fe4+, which is associated with Jahn-Teller
> distortion. The one shell model that considers Fe residing in the standard
> o
