How La substitute doping affects the magnetic properties of the 2-14-1 magnets (Ce1-xLax)2Fe14B: Standard DFT and DFT + U studies

We investigated different amounts of La doping on the magnetic characterizations of the (Ce1-xLax)2Fe14B (x = 0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1) structures using standard density functional theory (DFT) and DFT plus U (DFT + U) methods. Substitutions of Ce atoms by La atoms increased the magnetic moment of Fe atoms. The absolute values of the magnetocrystalline anisotropy energy (MAE) calculated by standard DFT method gradually decreased with increasing amounts of La doping, while the MAE using DFT + U method exhibited non-monotonic dependence on La concentration. The optimal magnetic performance occurred within the range of x = 0.25 to 0.375. The DOS showed that the rare earth atomic magnetic moments were in the opposite direction to the magnetic moments of the Fe atoms, and the f-orbital electronic states of Ce atoms predicted by DFT + U method were generally larger than that predicted by standard DFT method.