Predictedc(2×2) buckling reconstruction of monolayer Mn on Fe(001) and its importance to the interfacial magnetic ordering

The structural, electronic, and magnetic properties of a Mn monolayer on Fe(001) have been investigated using total energy and atomic forces calculated with the local density full potential linearized augmented plane wave method. A strong interplay between magnetism and atomic structure was observed. The antiparallel alignment in the Mn plane of the large (3.1${\mathrm{\mu }}_{\mathit{B}}$) magnetic moment is found to drive a c(2×2) buckling reconstruction in the Mn overlayer. Due to hybridization with the magnetic Fe(001) substrate, the valence bands of the two different Mn atoms differ substantially; however, the net magnetic circular dichroism signal for the Mn overlayer is predicted to be almost zero.