Two-dimensional intrinsic ferromagnetic monolayer transition metal oxyhydroxide

Abstract

Using density functional theory within the generalized gradient approximation, we predict that monolayer vanadium oxyhydroxide (VOOH) and chromium oxyhydroxide (CrOOH) are two-dimensional (2D) ferromagnetic semiconductors. These two kinds of oxyhydroxides possess excellent thermal and dynamical stability as the free-standing 2D monolayer films. Our results show that the monolayer VOOH and CrOOH remain ferromagnetic ordering with the critical temperature up to $\ensuremath{\sim}100\phantom{\rule{0.16em}{0ex}}\mathrm{K}$, and the ferromagnetic ordering is due to a superexchange interaction in the near-${90}^{\ensuremath{\circ}}$ V(Cr)-O-V(Cr) bonds in monolayer VOOH(CrOOH). However, the different occupancy of $d$ electrons between the ${\mathrm{V}}^{3+}$ and ${\mathrm{Cr}}^{3+}$ ions gives rise to the different axes or planes of easy magnetization and the different magnetic anisotropy energies between the monolayer VOOH and CrOOH. Our study demonstrates that monolayer transition metal oxyhydroxides could be one category of testing ground for the investigation of 2D ferromagnets.