[Wien] EFG calculation

[Peter Blaha]

Without knowing the details:

I hope you did it spin-polarized ?
And most likely you will have to use something like LDA+U for the Fe 3d states.
did you relax the atomic positions ?

An Fe2+ ion could have a substantial EFG if it is in a high-spin state.


Am 18.10.2012 11:24, schrieb xiao.jianping at bccms.uni-bremen.de:
> 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
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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