Regensburg 2025 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 25: Poster 2D Materials: Electronic Structure and Exitations (joint session O/HL)
HL 25.1: Poster
Tuesday, March 18, 2025, 13:30–15:30, P3
Spin-orbit coupling in non-van der Waals 2D materials — •Mani Lokamani1, Gustav Bihlmayer2, Gregor Michalicek2, Daniel Wortmann2, Stefan Blügel2, and Rico Friedrich1,3,4 — 1Helmholtz-Zentrum Dresden-Rossendorf, Dresden — 2Forschungszentrum Jülich — 3TU Dresden — 4Duke University, Durham, USA
In recent years, the emerging class of non-van der Waals 2D materials has attracted considerable interest due to the unique electronic and magnetic properties of the representatives [1]. We study here the role of spin-orbit coupling (SOC) in these non-van der Waals 2D systems and related effects that might eventually lead to topological properties. With several 2D candidates including heavy elements such as Bi and Tl, significant effects due to SOC are present in the electronic structure. For the initial screening, we employ AFLOW [2] with its standardized workflows. In a second step, we retrieve the metadata using AFLOW and adapt the extracted parameters with an AiiDA-plugin [3] for accurate electronic structure calculations using the full-potential all-electron program FLEUR [4] within AiiDA. We discuss the effect of SOC on the band structures and densities of states and also focus on the topologically protected 1D conduction edge channels [5].
[1] R. Friedrich et al., Nano Lett. 22, 989 (2022).
[2] C. Oses et al., Comput. Mater. Sci. 217, 111889 (2023).
[3] G. Pizzi et al., Comput. Mater. Sci. 111, 218 (2016).
[4] The FLEUR project: https://www.flapw.de.
[5] M. Lokamani et al., manuscript in preparation (2024).
Keywords: non-van der Waals materials; spin-orbit coupling; ab initio computational workflows