Dear wien2k users
We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2))
because the crystal field effect..
How to check that from calculation ?
Best regards
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On Sat, Aug 26, 2017 at 12:20:19PM +0100, Abderrahmane Reggad wrote:
> Dear wien2k users
>
> We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2))
> because the crystal field effect..
>
> How to check that from calculation ?
Abderrahmane,
There are several questions
Thank you victor for your answer
The Fe+2 ion in the NiAs structure has an octahedral ccordination and has a
high spin configuration.
In wien2k code, where have we to look to check if , for example, the iron
ion has a high spin configuration.
Best regards
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