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

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 CdTiO3 - 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.