A self-consistent relativistic spin-polarized version of the total-energy full-potential linearized-augmented-plane-wave (FLAPW) method is developed on the basis of a second-variation treatment of the spin-orbit coupling (SOC). As illustration, the method is applied to determine the magnetoelastic coupling, orbital magnetic moment anisotropy and magnetic anisotropy energy (MAE) of a Co overlayer on Cu(001). The MAE (-0.36 meV) calculated at the equilibrium overlayer/substrate distance is in good agreement with experiment. As discovered earlier by Wu and Freeman, we find a linear dependence of the MAE on the overlayer/substrate distance. The calculated positive effective magnetoelastic coupling coefficient (1.13 meV) is caused by a positive surface magnetoelastic anisotropy (0.23 meV). This causes a negative magnetostriction coefficient λ001 = -5.20 × 10-5 and an isotropic magnetostriction coefficient λs = - 5.65 × 10-5 that is in very good agreement with previous studies based on a perturbative SOC treatment.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Dec 1 1997|
ASJC Scopus subject areas
- Condensed Matter Physics