Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

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 Fe_1/4NbSe₂ — •H. Kouarta^1,2, 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 Fe_1/4NbSe₂ 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: Fe_1/4TaS₂[1]. The ground state is of antiferromagnetic nature, where the Fe spin magnetic moments were found to be smaller (2.82µ_B) than the measured values (4.9µ_B)[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 µ_B. With the spin-orbit interaction considered, an orbital moment of 0.6 µ_B was computed bringing the total Fe magnetic moment to 4 µ_B 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).