Hydrogenation induced magnetic and electronic transitions in monolayer electride GdC: A first-principles study
arXiv:2203.15294 · doi:10.1103/PhysRevB.106.045138
Abstract
The recently synthesized two-dimensional electride GdC 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 GdC in the ultrathin monolayer limit. We find that monolayer GdC 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 GdC becomes a half-metal with one spin channel around the Fermi level. For two-sided hydrogenation, monolayer GdC transforms to an antiferromagnetic insulator with a band gap of 0.8 eV. Our studies show that monolayer electride GdC 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.
6 pages, 6 figures, 1 table