Piezoelectric ferromagnetism in Janus monolayer YBrI: a first-principle prediction

Abstract

Coexistence of intrinsic ferromagnetism and piezoelectricity, namely piezoelectric ferromagnetism (PFM), is crucial to advance multifunctional spintronic technologies. In this work, we demonstrate that Janus monolayer YBrI is a PFM, which is dynamically, mechanically and thermally stable. Electronic correlation effects on physical properties of YBrI are investigated by using generalized gradient approximation plus $U$ (GGA+$U$) approach. For out-of-plane magnetic anisotropy, YBrI is a ferrovalley (FV) material, and the valley splitting is larger than 82 meV in considered $U$ range. The anomalous valley Hall effect (AVHE) can be achieved under an in-plane electric field. However, for in-plane magnetic anisotropy, YBrI is a common ferromagnetic (FM) semiconductor. When considering intrinsic magnetic anisotropy, the easy axis of YBrI is always in-plane with magnetic anisotropy energy (MAE) from 0.309 meV to 0.237 meV ($U$=0.0 eV to 3.0 eV). However, the magnetization can be adjusted from the in-plane to off-plane direction by external magnetic field, and then lead to the occurrence of valley polarization. Moreover, missing centrosymmetry along with mirror symmetry breaking results in both in-plane and out-of-plane piezoelectricity in YBrI monolayer. At a typical $U$=2.0 eV, the $d_{11}$ is predicted to be -5.61 pm/V, which is higher than or compared with ones of other two-dimensional (2D) known materials. The electronic and piezoelectric properties of YBrI can be effectively tuned by applying a biaxial strain. For example, tensile strain can enhance valley splitting and $d_{11}$ (absolute value). The predicted Curie temperature of YBrI is higher than those of experimentally synthesized 2D ferromagnetic materials $\mathrm{CrI_3}$ and $\mathrm{Cr_2Ge_2Te_6}$.