[Wien] LDA+U for La2O3
SIC CAS
dft_flapw at yahoo.com
Fri Aug 20 19:06:07 CEST 2004
>
> La2O3 is basically La3+ and you will NOT have many
> 5d (nor 4f, most likely!!!)
> electrons. Thus the effect of LDA+U on 5d is
> (almost) zero.
>
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.
Thanks for help.
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