Assessment of DFAs in predicting the magnetization of transition metal solids*

It has been recently reported that SCAN over stabilizes higher magnetic moments for the itinerant magnets Fe, Co and Ni.[1-4] Here we present and discuss the performance of a variety of generalized and meta-generalized gradient approximations, including our recently proposed locally parameterized GGAs, on the magnetic properties of a set composed of 3d, 4dand 5dmetals, a total of 29 solids. Detailed analyses of the itinerant magnets further show different behaviors between the band structures calculated with SCAN versus those with PBE [5] and SCAN-L [6,7] at the magnetization saturation.

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