The role of crystal structure on magnetocrystalline anisotropy in non-cubic YCo₅ and ZrCo₅ compounds

We perform first-principles calculations based on plane-wave and real-space implementations of pseudopotential density-functional theory to investigate the magnetic properties of seven non-cubic YCo₅ and ZrCo₅ compounds including experimentally observed and theoretically predicted structures. By examining the impact of crystal structure on the total magnetic moment and magnetocrystalline anisotropy constant, we find that both cannot be simultaneously enhanced in YCo₅ compounds. By substituting a rare-earth (RE) element of Y with Zr, a relatively abundant element, we can achieve a large magnetic anisotropy with a moderate total magnetic moment in a RE-free Co-rich compound.