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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.

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    $\begingroup$ 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. $\endgroup$
    – Andrew Rosen
    Commented Jan 31, 2021 at 18:08
  • $\begingroup$ I am looking for electronic properties ( DOS, bandstructure, ...) and magnetic properties. $\endgroup$
    – Chi Kou
    Commented Jan 31, 2021 at 21:21

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

  • The answer is YES as @Andrew Rosen said.

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

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    $\begingroup$ In general, 'U' values are not transferrable across different materials. For example, Scandium can have widely different 'U' values across two materials - say Scandium di-oxide and Scandium di-sulphide. It would be better if the original poster mentioned the actual material they are working on. $\endgroup$
    – Xivi76
    Commented Feb 5, 2021 at 1:19
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    $\begingroup$ @Xivi76 Just a reference $\endgroup$
    – Jack
    Commented Feb 5, 2021 at 1:34

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