[Wien] Hyperfine field and magnetic moments in perovskites

[Yang, Jinbo]

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