# Will there be a difference between GGA and GGA+$U$ for material with Sc element involved?

I have a material that contains the transition metal element Sc [3$$d$$1], and I want to know your opinions if there will be a difference between GGA and GGA+$$U$$ calculation. Knowing that the other elements in the material don't have d orbitals (just s and p).

Note: I haven't yet performed the GGA+$$U$$ calculation due to the absence of the $$U$$ value in the literature.

• Absolutely it can have an impact. It will also depend strongly on what property you're modeling. You should provide additional details about what you're looking to calculate. Jan 31, 2021 at 18:08
• I am looking for electronic properties ( DOS, bandstructure, ...) and magnetic properties. Jan 31, 2021 at 21:21