Spin-polarization reversal at the interface between benzene and Fe(100) | Zendy

Souraya GoumriSaid | Zendy; Mohammed Benali Kanoun | Zendy; Aurélien Manchon | Zendy; Udo Schwingenschlögl | Zendy

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Spin-polarization reversal at the interface between benzene and Fe(100)

Author(s) -

Souraya GoumriSaid,

Mohammed Benali Kanoun,

Aurélien Manchon,

Udo Schwingenschlögl

Publication year - 2013

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.4772610

Subject(s) - spin polarization , polarization (electrochemistry) , benzene , fermi level , condensed matter physics , density functional theory , molecule , chemistry , perpendicular , materials science , electron , physics , computational chemistry , organic chemistry , geometry , mathematics , quantum mechanics

The spin-polarization at the interface between Fe(100) and a benzene is investigated theoretically using density functional theory for two positions of the organic molecule: planar and perpendicular with respect to the substrate. The electronic and magnetic properties as well as the spin-polarization close to the Fermi level strongly depend on the benzene position on the iron surface. An inversion of the spin-polarization is induced by p-d hybridization and charge transfer from the iron to the carbon sites in both configurations

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