  We report a first-principle study on electronic structure and simulation of
the spin-polarized scanning tunneling microscopy graphic of a benzene/Fe4N
interface. Fe4N is a compound ferromagnet suitable for many spintronic
applications. We found that, depending on the particular termination schemes
and interface configurations, the spin polarization on the benzene surface
shows a rich variety of properties ranging from cosine-type oscillation to
polarization inversion. Spin-polarization inversion above benzene is resulting
from the hybridizations between C pz and the out-of-plane d orbitals of Fe
atom.

Materials Science