Symmetry-selected spin-split hybrid states in C$_{60}$ / ferromagnetic interfaces

Dongzhe Li 1 Cyrille Barreteau 1 Seiji Leo Kawahara 2 Jérôme Lagoute 2 Cyril Chacon 2 Yann Girard 2 Sylvie Rousset 2 Vincent Repain 2 Alexander Smogunov 1, *
* Corresponding author
1 GMT - Groupe Modélisation et Théorie
SPEC - UMR3680 - Service de physique de l'état condensé, IRAMIS - Institut Rayonnement Matière de Saclay
Abstract : The understanding of orbital hybridization and spin-polarization at the organic-ferromagnetic interface is essential in the search for efficient hybrid spintronic devices. Here, using first-principles calculations, we report a systematic study of spin-split hybrid states of C$_{60}$ deposited on various ferromagnetic surfaces: bcc-Cr(001), bcc-Fe(001), bcc-Co(001), fcc-Co(001) and hcp-Co(0001). We show that the adsorption geometry of the molecule with respect to the surface crystallographic orientation of the magnetic substrate as well as the strength of the interaction play a crucial role in the spin-polarization of the hybrid orbitals. We find that a large spin-polarization in vacuum above the buckyball can only be achieved if the molecule is adsorbed upon a bcc-(001) surface by its pentagonal ring. Therefore, bcc-Cr(001), bcc-Fe(001) and bcc-Co(001) are the optimal candidates. Spin-polarized scanning tunneling spectroscopy measurements on single C$_{60}$ adsorbed on Cr(001) and Co/Pt(111) also confirm that both the symmetry of the substrate and of the molecular conformation have a strong influence on the induced spin polarization. Our finding may give valuable insights for further engineering of spin filtering devices through single molecular orbitals.
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Dongzhe Li, Cyrille Barreteau, Seiji Leo Kawahara, Jérôme Lagoute, Cyril Chacon, et al.. Symmetry-selected spin-split hybrid states in C$_{60}$ / ferromagnetic interfaces. Physical Review B : Condensed matter and materials physics, American Physical Society, 2016, 93, pp. 085425. ⟨10.1103/PhysRevB.93.085425⟩. ⟨cea-01481437⟩

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