Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
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arXiv
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| Hauptverfasser: | , , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866917608015527936 |
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| author | Barnowsky, Tom Curtarolo, Stefano Krasheninnikov, Arkady V. Heine, Thomas Friedrich, Rico |
| author_facet | Barnowsky, Tom Curtarolo, Stefano Krasheninnikov, Arkady V. Heine, Thomas Friedrich, Rico |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_07329 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation Barnowsky, Tom Curtarolo, Stefano Krasheninnikov, Arkady V. Heine, Thomas Friedrich, Rico Materials Science Computational Physics 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. |
| title | Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2310.07329 |