Engineering strong magnetoelectricity using a hexagonal 2D material on electron-doped hexagonal LuFeO_3

Cubic perovskite-structure ABO_3 and A_1-xA^'_xBO_3-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form heterostructures with the manifold hexagonal two-dimensional materials. Hexagonal ferrites of the form RFeO_3, where R is yttrium or a rare-earth element such as Lu, Yb, etc., feature coupled ferroelectricity (FE) and weak-ferromagnetism (wFM), exhibiting linear magnetoelectricity. Their only drawback is weak ferromagnetism. In this paper, we employ density-functional-theory (DFT) calculations on hexagonal LuFeO_3 (h-LFO), targeting its magnetic ordering by electron doping,anticipating spin-disproportionation of the Fe sublattices. Indeed, we show that spin-disproportionation in heavily-electron-doped versions Lu_1-xHf_xFeO_3 (h-LHFO), especially for x=1/3 and 1/2, leads to robust out-of-plane collinear ferrimagnetism that is stable at room temperature. Furthermore, the robust ferroelectricity of h-LFO persists via a Jahn-Teller metal-to-insulator transition. Finally, we construct a h-LHFO/h-2D heterostructure, where h-2D stands for the FE/FM monolayer MnSTe, and demonstrate strong magnetoelectric coupling, namely manipulation of magnetic skyrmions in MnSTe by an external electric field through the h-LHFO polarization, opening up a new realm for magnetoelectric applications.