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Accurate predictions of material properties within the chemical space oftransition metal fluorides (TMFs), using density functional theory (DFT) isimportant for advancing several technological applications. Thestate-of-the-art semi-local exchange-correlation functionals within DFT includethe strongly constrained and appropriately normed (SCAN) and the restoredregularized SCAN (r$^2$SCAN), both of which are meta generalized gradientapproximation (metaGGA) functionals. Both SCAN and r$^2$SCAN are susceptible toself-interaction errors (SIEs) while modelling correlated $d$ electrons oftransition metals. Hence, in this work, we evaluate the accuracy of bothfunctionals in estimating properties of TMFs, including redox enthalpies,lattice geometries, on-site magnetic moments, and band gaps. We observe bothSCAN and r$^2$SCAN to exhibit poor accuracy in estimating fluorinationenthalpies among TMFs, attributable to SIEs among the $d$ electrons. Thus, wederive optimal Hubbard $U$ corrections for both functionals based onexperimental fluorination enthalpies of binary TMFs. Note that the linearresponse theory yielded unphysical $U$ values for V, Fe, and Ni fluorides.While adding the optimal $U$ to the metaGGA functionals does not significantlyaffect the lattice volumes and magnetic moments, it does significantly increasethe calculated band gaps. Also, we calculate the average Na intercalationvoltage in Mn, Fe, Co, and Ni fluorides as a transferability check of ouroptimal $U$ values. Overall, we recommend using the Hubbard $U$ correction toimprove predictions of redox enthalpies in other TMFs, while for band gappredictions, we suggest using the non-corrected functionals. Finally, our studyshould advance the accuracy of DFT-based screening studies to unearth novelTMFs, which can be used in various applications, including energy storage,catalysis, and magnetic devices.

Accuracy of metaGGA functionals in describing transition metal fluorides