Abstract
The structural, electronic, and magnetic properties of monolayer Mn on an Fe(111) substrate are determined using the local spin density total energy full potential linearized augmented plane wave method and atomic force approach. A strong interplay between magnetism and atomic structure is found, e.g., the interfacial Fe layer undergoes a large downward relaxation by 0.59 a.u. from the ideal bcc position. As was found previously for bulk fcc Mn and Mn/Fe(001), the equilibrium Mn–Fe bond 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 between Mn and Fe is the ground state. The interplay between the interfacial magnetic coupling in the Mn/Fe(111) and the multilayer relaxation is discussed.
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