First-principles determination of the magnetization direction of Fe monolayer in noble metals

The magnetocrystalline anisotropy energies of one Fe monolayer in Cu (Ag,Au) have been calculated from first principles. The spin-polarized relativistic linear muffin-tin orbitals (SPR-LMTO) method is used. The electronic contribution to the magnetic anisotropy energy is found to dominate in these systems and it favours an easy axis of magnetization perpendicular to the Fe monolayer plane. In contrast, the calculated magnetic-dipolar interaction contribution favours an in-plane magnetization orientation but its magnitude is, respectively, about three, six and five times smaller than the electronic contribution.