PREDICTED C(2X2) 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 (3.1μB) 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. © 1995 The American Physical Society.