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MA: Fachverband Magnetismus
MA 46: Poster II
MA 46.61: Poster
Donnerstag, 21. März 2024, 15:00–18:00, Poster C
Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation — •Tom Barnowsky1,2, Stefano Curtarolo3, Arkady V. Krashenninikov2,4, Thomas Heine1,2, and Rico Friedrich1,2,3 — 1TU Dresden — 2Helmholtz-Zentrum Dresden-Rossendorf, Dresden — 3Duke University, Durham, USA — 4Aalto University, Aalto, Finland
Controlling the magnetic state of 2D materials is a key enabler for spintronics. Especially in the novel class of non-van der Waals 2D compounds – materials derived from non-layered bulk counterparts – promising (surface) magnetic properties were outlined in recent years [1,2]. Utilising data-mining and autonomous density functional theory calculations, we demonstrate the modification of magnetic properties of these materials by hydrogen passivation [3]. The magnetic configurations are tuned to states with flipped and enhanced moments, which we rationalize by analysing Bader charges. For 2D CdTiO3 – a diamagnetic compound in the pristine case – we observe an onset of ferromagnetism upon hydrogenation. Further investigation of the magnetization density in both pristine and passivated systems provides a detailed analysis of modified local spin symmetries and the emergence of ferromagnetism. Our results suggest that selective surface passivation is a powerful tool for tailoring magnetic properties of nanomaterials, such as non-vdW 2D compounds.
[1] R. Friedrich et al., Nano Lett. 22, 989 (2022).
[2] T. Barnowsky et al., Adv. Electron. Mater. 9, 2201112 (2023).
[3] T. Barnowsky et al., submitted, arXiv:2310.07329 (2023).
Keywords: 2D materials; non-van der Waals compounds; passivation; magnetism; high-throughput computing