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

ABSTRACT: Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronics. 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 CdTiO₃─a diamagnetic 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.

SUBMITTER: Barnowsky T

PROVIDER: S-EPMC10996018 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature

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

Barnowsky Tom T Curtarolo Stefano S Krasheninnikov Arkady V AV Heine Thomas T Friedrich Rico R

Nano letters 20240306 13

Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronics. 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<sub>3</sub>─a diamagnetic compound in the pristine case─we observe an onset of ferromagnetism upon hydrogenation. Furt ...[more]

PMID: 38446590

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