[Wien] LDA+U+SO is applicable to f orbitals only in rare-earths?

idris.09 idris idris.09 at gmail.com
Tue Apr 2 16:55:12 CEST 2013


Respected Dr. Peter Blaha and other users

presently i am doing band structure calculations of rare earth
semiconductor system. i perform GGA+U+SO and i applied the U to f orbitals.
i found that the band gap of the compound is not matching the experimental
value. then i tried to apply the same value of U to d orbital of the same
atom and i obtained the correct band gap. my system is having 14 f
electrons where as d orbital is partially filled. Is it right to apply U to
whatever orbital we wish or it must be applied to both valence orbitals
(here d and f)

Thanks in advance

with regards

Idris Hamid
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