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Using first-principles calculations, we have systematically investigated thestructural, electronic, and magnetic properties of facial (fac-) and meridional(mer-) tris(8-hydroxyquinoline)iron(III) (Feq3) molecules and their interactionwith ferromagnetic substrate. Our calculation results show that for theisolated Feq3, mer-Feq3 is more stable than the fac-Feq3; and both Feq3 isomershave a high spin-state of 5 {\mu}B as the ground state when an on-siteHubbard-U term is included to treat the highly localized Fe 3d electrons; whilethe standard DFT calculations produce a low spin-state of 1 {\mu}B. Thesemagnetic behaviors can be understood by the octahedral ligand field splittingtheory. Furthermore, we found that fac-Feq3 has a stronger bonding to the Cosurface than mer-Feq3 and an anti-ferromagnetic coupling was discovered betweenFe and Co substrate, originating from the superexchange coupling between Fe andCo mediated by the interface oxygen and nitrogen atoms. These findings suggestthat Feq3 molecular films may serve as a promising spin-filter material inspintronic devices.

journal of physics. condensed matter

Structural, electronic, and magnetic properties of  tris(8-hydroxyquinoline)iron(III) molecules and its magnetic coupling with  ferromagnetic surface: first-principles study