Dresden 2020 – scientific programme
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MA: Fachverband Magnetismus
MA 36: Spin-Dependent 2D Phenomena
MA 36.8: Talk
Wednesday, March 18, 2020, 17:15–17:30, HSZ 101
DFT+HIA Description of Rare-Earth Adatoms on Graphene — •Johanna P. Carbone1,2, Henning Janßen1, Gustav Bihlmayer1, Alexander B. Shick4, Maria Peressi3, and Stefan Blügel1 — 1PGI-1/IAS-1 Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 2Department of Chemical and Pharmaceutical Sciences, University of Trieste, I-34127 Trieste, Italy — 3Department of Physics, University of Trieste, I-34127 Trieste, Italy — 4Institute of Physics ASCR, CZ-18221 Prague, Czech Republic.
Composite 2D-materials containing rare-earth atoms are interesting candidates for quantum technology thanks to their large magnetic moments, rich magnetic interactions and strong spin-orbit coupling effects. The main problem in describing these systems in density functional theory (DFT) using the conventional approximations lies in the strongly localized and correlated 4f-electrons. A promising path is the combination of DFT with the Hubbard-I approximation [1] to the Anderson impurity (DFT+HIA) [2]. The DFT-HIA model has been recently implemented into the FLAPW code FLEUR (www.juDFT.de). Preliminary tests on systems containing lanthanide adatoms on graphene have shown promising results. The goal is now to study complex magnetism and effects such as magnetic anisotropy in novel 2D-materials containing layers of lathanides intercalated between sheets of van der Waals heterostructures.
We acknowledge support from NFFA.eu (ID 693).
[1] Shick et al., Phys. Rev. B 80, 085106 (2009)
[2] Kolorenč et. al., Phys. Rev. B 92, 085125 (2015)