Spin-polarization inversion at small organic molecule/Fe4N interfaces: A first-principles study

We report the first-principles calculations on the electronic structure and simulation of the spin-polarized scan tunneling microscopy graphic of the small organic molecules ( benzene, thiophene, and cyclopentadienyl)/Fe4N interfaces. It is found that the plane of benzene and thiophene keeps parallel to Fe4N surface, while that of cyclopentadienyl does not. For all the systems, the organic molecules bind strongly with Fe4N. Due to the hybridization between molecule p(z) orbitals and d orbitals of Fe, i.e., Zener interaction, all the three systems realize the spin-polarization inversion, whereas the spatial spin-polarization inversion distribution shows different intensities influenced by the competition between the spin polarization of C p(z) and Fe d states. (C) 2015 AIP Publishing LLC.