[Wien] LDA+U for La2O3

[Peter Blaha]

> Still on the LDA+U for La. It should be true that the
> LDA+U plays less role for the nearly empty 5d band.
> However, why does LDA+U shift up the completely empty
> 4f band as shown in Czyzyk's PRB 49 14211(94) paper.
> The authors used U=11.0 eV for the La 4f band in that
> paper.

Because empty states are shifted by U/2 upwards.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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