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 na

SUBMITTER: Barnowsky T 

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

REPOSITORIES: biostudies-literature