TOTAL-ENERGY CALCULATION OF THE MAGNETOCRYSTALLINE ANISOTROPY ENERGY IN THE FERROMAGNETIC 3D METALS

We demonstrate that total energy calculations based upon only the loca l density approximation of density functional theory in combination wi th an orbital polarization correction can be used to derive the magnet ocrystalline anisotropy energy (MAE) for the ferromagnetic metals, bcc Fe, hcp Co, fcc Co, and fcc Ni. In the case of bcc Fe, hcp Co, and fc c Co the calculations reproduce the experimental easy axis as well as the size of the MAE. However, for fcc Ni we obtain the wrong easy axis .