TY - JOUR
T1 - Spin-polarization reversal at the interface between benzene and Fe(100)
AU - Goumri-Said, Souraya
AU - Kanoun, Mohammed
AU - Manchon, Aurelien
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2013/1/4
Y1 - 2013/1/4
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/315737
UR - http://scitation.aip.org/content/aip/journal/jap/113/1/10.1063/1.4772610
UR - http://www.scopus.com/inward/record.url?scp=84872077030&partnerID=8YFLogxK
U2 - 10.1063/1.4772610
DO - 10.1063/1.4772610
M3 - Article
SN - 0021-8979
VL - 113
SP - 013905
JO - Journal of Applied Physics
JF - Journal of Applied Physics
IS - 1
ER -