DFT+U parameters for transition metal oxides - comprehensive comparison
This paper compiles more than 400 calculations across Mn, Fe, Co, and Ni oxides and evaluates how U choices affect oxidation energetics and magnetic ordering. Their biggest contribution is a consistent protocol for fitting U against both formation enthalpy and band-gap constraints, rather than matching only one observable.
I appreciate that the supplementary information includes full INCAR sets and pseudopotential choices. Reproducing literature values has been frustrating because many papers omit these details. Has anyone here tried applying their fitted U values to mixed-anion systems like oxyfluorides?
Paper Reference
DOI: 10.1038/s41524-026-01001-5
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Comments
I tested their U values on NiFe oxides and got much better OER intermediate ordering than our old ad-hoc parameters.