[Wien] LDA+U for s and p orbitals?

[Rossitza.Pentcheva@lrz.uni-muenchen.de]

Dear Yurko,

we have applied U on O2p states at the hole doped LaAlO3/SrTiO3 interface
to look for an insulating state (Phys. Rev B 74 035112 (2006). You can
find therein also citations of other work where a U on O2p was used.
Best regards,
Rossitza


> Dear wien2k users,
> I wonder if someone has used LDA+U in Wien2k with U added for s or p
> orbitals? If yes, I would be grateful for any references and
> suggestions.
> Also, is it physically correct to apply LDA+U (SIC) method to s and p
> orbitals, or it can be used with d or f only? How to define U and
> obtain the reasonable values of U in this case?
>
> I would appreciate any comment related to this matter.
>
> regards,
> Yurko
>
> --
> Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
> PhD Student
> Henryk Niewodniczan`ski Institute of Nuclear Physics
> Polish Academy of Sciences
> ul. Radzikowskiego 152,
> 31-342 Krako`w, Poland
> Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
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