Regensburg 2016 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 19: Magnetic Materials III
MA 19.2: Vortrag
Dienstag, 8. März 2016, 11:45–12:00, H31
First-principles investigation of the magnetic properties of Fe1/4NbSe2 — •H. Kouarta1,2, J. Ibanez-Azpiroz1, M. dos Santos Dias1, S. Lounis1, and H. Belkhir2 — 1Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich & JARA, D-52425 Jülich, Germany — 2Laboratoire d’Etudes des Surfaces et Interfaces du solide, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, BP 12, 23000, Annaba, Algeria
We investigated from first-principles the intercalated transition metal dichalcogenide Fe1/4NbSe2 using the full-potential augmented plane waves and the Korringa-Kohn-Rostoker Green function methods. We explored the different possible magnetic states with
a focus on the possibility to find Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions since the latter were proposed
to occur in a similar material: Fe1/4TaS2[1]. The ground state is of antiferromagnetic nature, where the Fe spin magnetic
moments were found to be smaller (2.82µB) than the measured values (4.9µB)[2]. Our analysis highlights the strong/weak hybridization between Fe 3d
and Se 4p/Nb 4d states. Correlation effects in terms of an on-site Coulomb interaction U increased the moment by ∼ 0.5 µB. With the spin-orbit interaction considered, an orbital moment of 0.6 µB was computed bringing the total Fe magnetic moment to 4 µB in a closer agreement with the experiment.
[1]K.-T.Ko et al., Phys. Rev. Lett, 107,247201 (2011); [2]S. S. P. Parkin and R. H. Friend, Philos. Mag. B 41, 65 (1980).