[Wien] Hyperfine field and magnetic moments in perovskites

[Pavel Novak]

Dear Jinbo,

contact hyperfine field on 3d and 4f metal nuclei is underestimated in
virtually all LSDA calculations. We have experience with this problem:
look in our papers PRB 67, 140403 (2003) and PRB 66, 184434 (2002).
Whenever the valence of iron is different from 3+ do not forget to take
the orbital and spin dipolar contribution into account.

Regards Pavel Novak

On Fri, 12 Mar 2004, Yang, Jinbo wrote:

>
> Dear Users.
>
>    I am trying to calculate the magnetic moment and hyperfine field of the perovskites, such as CaFeO3, LaFeO3 or SrFeO3. The calculated values of the magnetic moments are well agreement with the experimental data. However, the total hyperfine field of the Fe(is much smaller than that of the experimental value. When I check the case.scf, I found that the contribution from core electrons is nearly the same value as the experimental hyperfine field. But the contribution from the valence electrons is very large(has opposite sign as compared to core contribution). These are the cases in both CaFeO3 and LaFeO3. But in the pure Fe or Fe-metallic compounds, the calculated hyperfine field of the Fe ATOM is fine, and the contribution from valence normally is small. How can I explain this phenomenon? Does anyone has experience about this?  Any comment is welcome.
>
> Thank you so much
>
> Jinbo Yang
> Materials Research Center
> University of Missouri-Rolla
> Rolla, MO 65401
> USA
> Phone: +01-573341-6165
> Fax:  +01-573-341-2071
> E-mail: jinbo at umr.edu
>
>
>
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