[Ifeffit] how to consider Jahn-Teller distortion? (Enyuan Hu)

[Ditty Dixon]

Hello Enyuan,


I am afraid that you are using LiCoO2, structure data base to fit your
Fe structure (look like  spinal).

The feff calculation you did was completely at the Co edge.

If you could re post your questions with modified feff calculation somebody
could really help, I also need some input in this regards, as I myself might
work in some batteries materials.

Best wishes,

Ditty









On Tue, Aug 9, 2011 at 2:47 AM,
<ifeffit-request at millenia.cars.aps.anl.gov>wrote:

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>   1. how to consider Jahn-Teller distortion? (Enyuan Hu)
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> Message: 1
> Date: Mon, 8 Aug 2011 20:47:52 -0400
> From: Enyuan Hu <bearcharge at gmail.com>
> To: ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: [Ifeffit] how to consider Jahn-Teller distortion?
> Message-ID:
>        <CAJud35NE3wkcw4MgrYM+cPzDGjO3gAOp3uRzp9t1uzrypHk1=g at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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
> octahedral apparently didn't give satisfactory result. I'm sorry that even
> though I found people do fitting considering Jahn-Teller distortion, I am
> still not aware of how to carry that out in Artemis. Can someone helps me
> to
> look at my fitting and give me some guidance on how to implement fitting
> that considers Jahn-Teller distortion in Artemis? Thank you.
>
> --
> Enyuan
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-- 
Ditty Dixon
Institut für Materialwissenschaft
Technische Universität Darmstadt
Petersenstr. 23
64287 Darmstadt
Ph 00496151165498
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