First-principles investigation of Nd(Fe,M)12 (M = K–Br) and Nd(Fe,Cr,Co,Ni,Ge,As)12: Possible enhancers of Curie temperature …

We investigate the effects of various dopants (M = K–Br) on the Curie temperature of the magnetic compound NdFe12 through first-principles calculations. Analysis by the Korringa–Kohn–Rostoker method with the coherent potential approximation reveals that doping the Fe sites with optimal concentrations of Ge and As is a promising strategy for increasing the Curie temperature. To search over a wider space, we also perform Bayesian optimization. Out of over 180,000 candidate compositions, co-doped systems with Co, Ge, and As are found to have the highest Curie temperatures.