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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