Enhancement of magnetocrystalline anisotropy in ferromagnetic Fe films by intra-atomic noncollinear magnetism

Abstract

We generalize the full-potential linearized augmented plane-wave method with a single slab geometry in order to treat noncollinear magnetism with no shape approximation for the magnetization, and apply this scheme to investigate free-standing Fe(001) monolayers with lattice constants matching those of fcc Ag(001) and Cu(001) substrates. Intra-atomic noncollinear magnetism on a smaller length scale inside the atom is observed in the ferromagnetic state, and is found to enhance the magnetocrystalline anisotropy energy (by 17\ensuremath{\sim}20%) compared to values determined for their collinear magnetic state.