Dresden 2026 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MA: Fachverband Magnetismus
MA 16: Skyrmions I
MA 16.12: Vortrag
Dienstag, 10. März 2026, 12:30–12:45, HSZ/0004
First-Principles calculation of skyrmion collapse via the geodesic nudged elastic band approach — •Nihad Abuawwad1, Daniel Wortmann1, Gregor Michalicek1, and Stefan Blügel1,2 — 1Peter Grünberg Institut, Forschungszentrum Jülich & JARA, 52425 Jülich, Germany — 2Institute for Theoretical Physics, RWTH Aachen University, 52074 Aachen, Germany
Magnetic skyrmions are often investigated
using spin models parameterized from first-principles calculations and achieving a fully ab initio description of skyrmion energetics and collapse mechanisms remains a significant challenge. In this work, we present a high-performance computing density functional theory (DFT) framework to compute both the skyrmion structure and its minimum-energy collapse pathway. Using the all-electron FLEUR code [1] within the AiiDA-FLEUR workflow environment [2], we construct an automated geodesic nudged elastic band (GNEB) workflow designed to determine the skyrmion collapse mechanism entirely from first principles. The method generates a sequence of intermediate magnetic states via geodesic interpolation between an initial skyrmion configuration and the final ferromagnetic state, and each image is evaluated under constrained magnetic moments to obtain accurate total energies and true magnetic forces. The resulting energy profile reveals the minimum energy path (MEP) and the associated barrier governing the topological skyrmion collapse. We compared these with the spin-model approach.
[1] D. Wortmann, et al. FLEUR, Zenodo (2023). [2] J. Broeder, et al., Proc. Extreme Data Workshop 40, 43*48 (2019).
Keywords: GNEB; DFT; AiiDA-FLEUR