Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
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
Originalsprache | Englisch |
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Seiten (von - bis) | 3874-3881 |
Seitenumfang | 8 |
Fachzeitschrift | Nano letters |
Jahrgang | 24 |
Ausgabenummer | 13 |
Frühes Online-Datum | 6 März 2024 |
Publikationsstatus | Veröffentlicht - 3 Apr. 2024 |
Peer-Review-Status | Ja |
Externe IDs
PubMed | 38446590 |
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ORCID | /0000-0003-1626-4644/work/173055927 |
Schlagworte
ASJC Scopus Sachgebiete
Schlagwörter
- 2D materials, computational materials science, data-driven research, high-throughput computing, magnetism, non-van der Waals compounds, passivation