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.
@article{arxiv.2310.07329,
title = {Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation},
author = {Tom Barnowsky and Stefano Curtarolo and Arkady V. Krasheninnikov and Thomas Heine and Rico Friedrich},
journal= {arXiv preprint arXiv:2310.07329},
year = {2024}
}