MAGNETOCRYSTALLINE ANISOTROPY ENERGY IN CUBIC FE, CO, AND NI - APPLICABILITY OF LOCAL-SPIN-DENSITY THEORY REEXAMINED

We report an ab initio investigation of the magnetocrystalline anisotr opy energy (MAE) in bcc Fe and fee Co and Ni. We introduce the spin-or bit scaling (SOS) technique, which, in combination with the force theo rem, we use to achieve numerically converged MAE's. From these MAE's, and from MAE's which we separately obtain from total energy calculatio ns, we investigate the ability of energy band theory based upon the lo cal-spin-density approximation to describe the MAE in the cubic 3d met als. The SOS technique yields the correct easy axis for Fe and Co, but a vanishing MAE for Ni. Our total energy calculations on a smaller nu mber of 3.7 x 10(5) k points predict the correct easy axis in Fe, Co, and also Ni. [S0163-1829(98)03716-3].