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arXiv · 2310.07329

Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation

Tom Barnowsky·Stefano Curtarolo·Arkady V. Krasheninnikov·Thomas Heine·Rico Friedrich
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Abstract

Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronic applications. By employing data-mining and autonomous density functional theory calculations, we demonstrate the switching of magnetic properties of 2D non-van der Waals materials upon hydrogen passivation. The magnetic configurations are tuned to states with flipped and enhanced moments. For 2D CdTiO$_3$ - a nonmagnetic compound in the pristine case - we observe an onset of ferromagnetism upon hydrogenation. Further investigation of the magnetization density of the pristine and passivated systems provides a detailed analysis of modified local spin symmetries and the emergence of ferromagnetism. Our results indicate that selective surface passivation is a powerful tool for tailoring magnetic properties of nanomaterials such as non-vdW 2D compounds.

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Tom Barnowsky, Stefano Curtarolo, Arkady V. Krasheninnikov, Thomas Heine, Rico Friedrich. 2023-10-11. Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation. https://doi.org/10.1021/acs.nanolett.3c04777

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