First-principles studies on the structural and magnetic properties of 3d/(Cu, Ag, Au) multilayers

Systemic theoretical studies on structural and magnetic properties of 3d/NM (3d = Cr, Mn, Fe; NM = Cu, Ag, Au) multilayers are performed by means of the self-consistent full-potential linearized augmented-plane-wave method. It is shown that generally the ground state magnetic configuration changes from intra-layer antiferromagnetic (AF) to ferromagnetic (FM) with increasing 3d electron number from Cr/NM to Fe/NM, where Cr/NM system favors strong in-plane AF coupling, Fe/NM system favors a FM coupling, while Mn/NM system exhibits a frustrated behavior. Theoretical results of equilibrium volume and magnetization for Fe/Cu system are found in faily good agreement with experimental data for Fe-Cu alloys, showing that the magneto-volume effects are of short-range origins. Finally, both `direct' and `indirect' oscillatory interlayer exchange couplings in bcc-Fe/Au (001) multilayers are explored, and are discussed in connection with recent experiments and theoretical studies.