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MA: Fachverband Magnetismus

MA 19: Surface Magnetism

MA 19.9: Talk

Tuesday, March 19, 2024, 11:45–12:00, EB 407

Prospecting gigantic magnetic anisotropy energies with 3d-O molecules on MgO films — •Sufyan Shehada^1,2, Manuel dos Santos Dias³, Muayad Abusaa², and Samir Lounis^1,4 — ¹Peter Grünberg Institute & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany — ²Arab American University, Jenin, Palestine — ³Scientific Computing Department, STFC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom — ⁴Faculty of Physics, University of Duisburg-Essen, 47053 Duisburg, Germany

Realizing stable atomic magnetic bits hinges on large out-of-plane magnetic anisotropy energy (MAE). Rau et al. detected the maximum MAE for a 3d element by inserting a Co atom on MgO(100) [1], which, however, did not show magnetic bi-stability. While simulations based on standard density functional theory (DFT) fails to capture the detected large MAE, our approach, incorporating a Hubbard U correction and spin-orbit coupling, reproduces the large MAE for a Co adatom on MgO(001). We identify the underlying mechanisms and take one step further by exploring the case of 3d-O molecules as a potential scenario to enhance the MAE while reducing the hybridization of the electronic states of the adatoms with those of the substrate in order to increase the chances for magnetic bi-stability. We investigate different structural geometries of 3d-O molecules on MgO and focus in particular on the case of molecules perpendicular to the surface.

–Work funded by (BMBF–01DH16027).
[1] Rau et al., Science 344, 988 (2014).

Keywords: Magnetic anisotropy energy; DFT