[Wien] Wien Digest, Vol 83, Issue 5

[xiao.jianping at bccms.uni-bremen.de]

Dear Plaha,

I have used spin polarized. It is high spin case of Fe2+. I have not tried
LDA/GGA+U yet, but I have used PBE0, it gives also different values for
the two Fe atoms. I did not relax the structure. As the structure is
relaxed by the CRYSTAL code, I need to make comparison so I did not relax
the structure in the current calculation.

All the best
Jianping

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Message: 33
Date: Thu, 18 Oct 2012 16:56:49 +0200
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Subject: Re: [Wien] EFG calculation
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Message-ID: <508018B1.6000508 at theochem.tuwien.ac.at>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

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