Anisotropic ferromagnetism and structure stability in 4f-3d intermetallics: ab initio structure optimization and magnetic anisotropy for RCo₅ (R=Ce, La, and Y)

Electronic mechanism in the interplay between ferromagnetism and structure stability of $4f$-$3d$ intermetallics in the main phase of rare-earth permanent magnets is investigated from first principles. We present a case study with an archetypical materials family RCo$_5$ (R=Ce, La, Y), which was a part of the earliest rare-earth permanent magnets and from which other representative main-phase compounds can be regarded as a derived type. Comparison with the champion magnet materials family R$_2$T$_{14}$B and recently revisited materials family RT$_{12}$ (T=Co and Fe) points to a direction leading to a mid-class magnet for the possible next generation materials.