Dresden 2026 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 71: 2D Materials: Electronic structure, excitations, etc. – Poster (joint session O/TT)
O 71.6: Poster
Mittwoch, 11. März 2026, 18:00–20:00, P2
Spin-orbit coupling in non-van der Waals 2D materials — •Mani Lokamani1, Gustav Bihlmayer2, Gregor Michalicek2, Daniel Wortmann2, Stefan Blügel2, and Rico Friedrich1,3 — 1Helmholtz-Zentrum Dresden-Rossendorf, Dresden — 2Forschungszentrum Jülich — 3TU Dresden
In recent years, the rising class of non-van der Waals 2D materials [1] has garnered substantial attention for their distinctive electronic and magnetic properties. In this contribution, we explore the impact of spin-orbit coupling (SOC) on the properties of these non-van der Waals 2D systems and its potential to induce topological properties. Given the presence of heavy elements like Bi and Tl in several 2D candidates, SOC effects notably influence the electronic structure. In our approach, we utilize AFLOW’s standardized workflows [2] for initial screening. Subsequently, we extract metadata using AFLOW and tailor the parameters with an AiiDA-plugin [3] for precise electronic structure calculations employing the full-potential all-electron program FLEUR [4] within AiiDA. We analyze the influence of SOC on band structures and densities of states, with a particular focus on topologically protected 1D conduction edge channels.
[1] R. Friedrich et. al., Nano Lett. 22, 989 (2022).
[2] Divilov et. al., High Entropy Alloys Mater. 3, 178 (2025).
[3] G. Pizzi et al., Comput. Mater. Sci. 111, 218 (2016).
[4] The FLEUR project: https://www.flapw.de.
Keywords: non-van der Waals 2D materials; spin orbit coupling; workflows; topological properties; AFLOW AiiDA