Spin-polarization reversal at the interface between benzene and Fe(100)
KAUST DepartmentComputational Physics and Materials Science (CPMS)
KAUST Catalysis Center (KCC)
Materials Science and Engineering Program
Physical Sciences and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/315737
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AbstractThe 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.
CitationGoumri-Said S, Benali Kanoun M, Manchon A, Schwingenschlögl U (2013) Spin-polarization reversal at the interface between benzene and Fe(100). Journal of Applied Physics 113: 013905. doi:10.1063/1.4772610.
JournalJournal of Applied Physics