Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
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.
Details
Original language | English |
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Pages (from-to) | 3874-3881 |
Number of pages | 8 |
Journal | Nano letters |
Volume | 24 |
Issue number | 13 |
Early online date | 6 Mar 2024 |
Publication status | Published - 3 Apr 2024 |
Peer-reviewed | Yes |
External IDs
PubMed | 38446590 |
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ORCID | /0000-0003-1626-4644/work/173055927 |
Keywords
ASJC Scopus subject areas
Keywords
- 2D materials, computational materials science, data-driven research, high-throughput computing, magnetism, non-van der Waals compounds, passivation