We demonstrate that total energy calculations based upon only the local density approximation of density functional theory in combination with an orbital polarization correction can be used to derive the magnetocrystalline 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 fcc 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.

• Received 31 March 1995

DOI:https://doi.org/10.1103/PhysRevLett.75.2871