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

TL;DR

This study demonstrates how hydrogenation can switch and enhance magnetic states in non-van der Waals 2D materials, enabling tailored magnetic properties for spintronic applications.

Contribution

It introduces a data-driven approach combining data-mining and DFT calculations to control magnetism in non-vdW 2D materials through hydrogen passivation.

Findings

Hydrogenation induces ferromagnetism in nonmagnetic 2D CdTiO3.

Magnetic configurations can be flipped and enhanced via surface passivation.

Detailed analysis reveals changes in local spin symmetries upon hydrogenation.

Abstract

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 CdTiO$_3$ - 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.