On the origin of magnetic anisotropy in 4-free ferromagnets based on the CaCustructure.

Using first-principles calculations, we investigate the origin of magnetocrystalline anisotropy in a series of 4-electron-free intermetallics with CaCu-based structures: YCo, YCoB, and YCoB. The electronic structure of these compounds is characterized by a set of narrow 3bands near the Fermi level. In YCothe easy-axis anisotropy originates primarily in the spin-orbit coupling-induced mixing of the electronic states with Codx2-y2anddxycharacter. The analysis of-resolved anisotropy shows that positive contributions accumulate from the entire Brillouin zone but are particularly large near thekz=0plane. The analysis of the single-site and two-site terms reveals a large positive single-site contribution to the magnetocrystalline anisotropy from the Co atoms on the honeycomb sublattice, along with two-site contributions from both honeycomb and kagome sublattices.