Hydrogenation induced magnetic and electronic transitions in monolayer electride Gd$_2$C: A first-principles study

TL;DR

This study uses first-principles calculations to explore how hydrogenation affects the magnetic and electronic properties of monolayer Gd$_2$C electride, revealing tunable transitions relevant for spintronic applications.

Contribution

It demonstrates that hydrogenation can induce magnetic and electronic phase transitions in monolayer Gd$_2$C, a novel insight into its tunable properties for device applications.

Findings

Monolayer Gd$_2$C remains ferromagnetic like the bulk.

Hydrogenation can turn Gd$_2$C into a half-metal or an antiferromagnetic insulator.

Hydrogenation levels control the magnetic and electronic states.

Abstract

The recently synthesized two-dimensional electride Gd$_2$C was proposed to be a ferromagnetic metal that possesses multiple pairs of Weyl points and may display a large anomalous Hall conductivity [Liu \textit{et al.}, Phys. Rev. Lett. \textbf{125}, 187203 (2020)]. In view of its layered structure, here we carry out first-principles studies on the magnetic and electronic properties of Gd$_2$C in the ultrathin monolayer limit. We find that monolayer Gd$_2$C remains ferromagnetic like the bulk form and the hydrogenation can effectively tune its magnetism and electronic structure. With one-sided coverage of hydrogen atoms, monolayer Gd$_2$C becomes a half-metal with one spin channel around the Fermi level. For two-sided hydrogenation, monolayer Gd$_2$C transforms to an antiferromagnetic insulator with a band gap of 0.8 eV. Our studies show that monolayer electride Gd$_2$C can perform multiple magnetic and electronic transitions with different levels of hydrogenation and may be also adopted to construct a planar heterojunction with selective area adsorption of hydrogen atoms, which has promising applications in future electronic and spintronic devices.