Intrinsic magnetic properties in doped Ce2Co17 and CeFe11Ti systems

Origin of MA in pure Ce₂Co₁₇: It had been argued that the dumbbell Co sites in Ce₂Co₁₇ have very negative contribution to the perpendicular magnetic anisotropy (PMA), however a quantitative analysis of MA using DFT in this system is lacking. Using DFT, we resolve the magnetic anisotropy energy (MAE) into sublattice and investigate how MAE evolves when structure changes from CeCo₅ to Ce₂Co₁₇. By evaluating the matrix element of spin-orbit coupling energy, we confirmed that the dumbbell Co sites have a very negative contribution to PMA. We found that the pure Co basal plane no longer supports PMA as it did in CeCo₅ and its contribution to PMA becomes negligible or even slightly negative. The Ce-Co basal plane almost entirely provides the PMA in Ce₂Co₁₇.