First-Principles Calculation of the Magnetic and the Electronic Structures of Ultrathin Fe Layers on AlAs(001)

The electronic and the magnetic structures of a half- and full-monolayer of Fe on an AlAs(001) surface are investigated by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation. Both Al- and As-terminated surfaces are considered, and there are significant changes in the density of states (DOS) of AlAs at the interfaces. For the AlAs atomic planes at the interface, the DOS depends on the termination of the AlAs layer: the minority-spin DOS at the Fermi level is higher for the Al-terminated surface, and the majority-spin DOS is higher for the As-terminated one. The calculated magnetic moments of the Fe atoms are $2.77 - 3.00 \; \mu_{\mathrm B}$, depending on the Fe coverage and the termination. KCI Citation Count: 3