Electronic band structure and spin-density maps of SmCo5

We present first-principles calculations on SmCo5 using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. We systematically study the effect of considering the spin–orbit coupling and Coulomb correlations in the Sm f shell on the magnetic properties, electronic structure and spin-density maps. The calculated magnetic moment and magnetocrystalline anisotropy are in good agreement with experimental values when the LDA + U + SO scheme is used. This confirms the adequacy of using this scheme in SmCo5. The spin-density maps in the (0 0 1) plane show that the effect of the spin–orbit coupling on the spin-density structure of Sm atoms is stronger than that of Coulomb correlation. The reverse however, is true for Co atoms. We also study the influence of the magnetization direction on the energy bands through comparing the features of band structure when magnetization direction is along or perpendicular to the c-axis.