[Wien] Magnetic properties or 5d metals

[Peter Blaha]

If it gives a small U for a 5d system, it gives the expected result.

The method is reliable if   a)  most of the considered electrons (5d) are localized
within the atomic sphere and b) is only reliable when "LDA+U is appicable, that means
if "atomic physics" dominates and states are localized similar as in an atom.

Spin-orbit ??


Am 02.06.2011 14:13, schrieb Pablo de la Mora:
> Dear WIEN users,
> Compounds with 5d metals have magnetic properties, but due to the extended nature of the 5d orbitals the calculations give non-magnetic results, includding the Hubbard U (Uh).
> I have calculated the Uh using the method proposed by G. Madsen and P. Novak:
> Notes about constraint LDA calculations to determine U <http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf>
> which gives me a small Uh.
> To stabilize the magnetic state I need to use an unphysically large Uh. Any suggestions?
>
> Is this method suggested by Madsen and Novak accurate?
> I have used in other compounds and it seems to give reasonable results, but these notes are not very clear (I could expand some issues in the notes to make them clearer).
>
>
>
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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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