Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations

Abstract

We investigate the magnetocrystalline anisotropy of ${\mathrm{YCo}}_{5}$ and ${\mathrm{ZrCo}}_{5}$ compounds from first-principles calculations using a real-space formalism of pseudopotentials. We study not only the experimentally observed phases but also other possible crystal structures in order to examine the impact of structural differences on the magnetic properties. Our results indicate that it may be difficult to enhance magnetocrystalline anisotropy constant ${K}_{1}$ and saturation magnetization ${M}_{s}$ simultaneously in ${\mathrm{YCo}}_{5}$ compounds in a hexagonal crystal family. We find that ${\mathrm{ZrCo}}_{5}$ compounds have moderate ${K}_{1}$ and sufficient ${M}_{s}$, which can be much better than those of conventional ferrite magnets. We expect that ${\mathrm{ZrCo}}_{5}$ compounds, consisting of affordable elements, are promising rare-earth-free materials that will be useful for permanent magnet applications.