First-principles calculation of the 3 d magnetocrystalline anisotropy energy of YCo5

Abstract

The electronic structure of YCo5 was calculated self-consistently by the scalar-relativistic linear muffin-tin orbital method using an atomic sphere approximation within the framework of the local spin density approximation. Using the spin-orbit interaction (SO) and orbital polarization term (OP), magnetocrystalline anisotropy energy due to 3 d-electrons (3 d-MAE) was calculated as a function of bandfilling q [Ea(q)]. At the Fermi level, the calculated Ea(q), including SO and OP, depended greatly on whether an f basis was used for Co. Just below the Fermi level, however, Ea(q) showed a large and c-axial 3 d-MAE comparable with the experimental data. This behavior of Ea(q) is closely related to the calculated anisotropy of orbital magnetic moments and the shape of density of states of the 3 d band. © 1996 American Institute of Physics.