[Wien] EFG calculation

[Rocquefelte]

Dear Jianping,

The EFG strongly depends on the electronic density around Fe, which 
strongly depends on the local atomic arrangement.
The two Fe atoms have two different geometries (in terms of Fe-O 
distances and O-Fe-O bond angles).
It is the reason of such a large difference, although these two atoms 
are quite similar in terms of charge.

Best Regards

Xavier


Le 18/10/2012 11:24, xiao.jianping at bccms.uni-bremen.de a écrit :
> Dear Friends,
>
> I have a model of two Fe substitution for two Zn in the ZnO wurtzite
> phase. The symmetry and charge of these two atoms are quite similar.
> However, the calculated EFG values of the two Fe atoms in the same
> structure are huge different, one is 2.39, but the other is -9.10. Do you
> have any advices and explanation for these. Thanks very much!
>
>
> All the best
> Jianping
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>