EFFECTS OF INTERFACIAL RELAXATION ON THE MAGNETIC COUPLING OF MN FE(111)/

The structural, electronic, and magnetic properties of monolayer Mn on an Fe(111) substrate are determined using the local spin density tota l energy full potential linearized augmented plane wave method and ato mic force approach, A strong interplay between magnetism and atomic st ructure is found, e.g., the interfacial Fe layer undergoes a large dow nward relaxation by 0.59 a.u. from the ideal bcc position. As was foun d previously for bulk fcc Mn and Mn/Fe(001), the equilibrium Mn-Fe bon d length is larger in the ferromagnetic state (4.47 a.u.) than that in the antiferromagnetic (AFM) state (4.31 a.u.). The AFM coupling betwe en Mn and Fe is the ground state. The interplay between the interfacia l magnetic coupling in the Mn/Fe(111) and the multilayer relaxation is discussed. (C) 1997 American Institute of Physics.