Regensburg 2025 – scientific programme

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MA: Fachverband Magnetismus

MA 46: Surface Magnetism

MA 46.10: Talk

Friday, March 21, 2025, 12:00–12:15, H19

Magnetic bi-stability of columnar Transition-metal-oxide molecules on MgO films — •SUFYAN SHEHADA^1,2, Manuel dos Santos Dias³, Muayad Abusaa², and Samir Lounis^1,4 — ¹Peter Grünberg Institut, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — ²Department of Physics, Arab American University, Jenin, Palestine — ³Scientific Computing Department, STFC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom — ⁴Faculty of Physics, University of Duisburg-Essen and CENIDE, 47053 Duisburg, Germany

At the heart of quantum information technology is the realization of stable atomic magnetic bits, which partly hinges on large out-of-plane magnetic anisotropy energy (MAE). Although the seminal work of Rau et al.[1] reported the maximum MAE for a 3d element by positioning a Co atom on MgO(100) [1], the system did not exhibit magnetic bi-stability. Motivated by that work, we explore via density functional theory (DFT) simulations columnar oxide molecules made of transition metals (TM-O), which might show large MAE while reducing the hybridization of the adatoms’ electronic states with those of the substrate, increasing the chances of magnetic bi-stability. Following our initial investigations based on 3d elements [2], we address here the case of 4d atoms and focus on the scenario where the TM atoms are decoupled from the surface via an Oxygen atom.

–Work funded by (BMBF–01DH16027).
[1] Rau et al., Science 344, 988 (2014). [2] Shehada et al., ArXiv:2403.05432, accepted in PRB (2024).

Keywords: Magnetic anisotropy energy; DFT; Magnetic stability; Hubbard U correction