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  • Title: Piezoelectric ferromagnetism in Janus monolayer YBrI: a first-principles prediction.
    Author: Guo SD, Wang MX, Tao YL, Liu BG.
    Journal: Phys Chem Chem Phys; 2022 Dec 21; 25(1):796-805. PubMed ID: 36510741.
    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. The electronic correlation effects on the 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 its valley splitting is larger than 82 meV within the 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, and its magnetic anisotropy energy (MAE) varies 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 out-of-plane direction by an external magnetic field, and then lead to the occurrence of valley polarization. Moreover, the missing centrosymmetry along with broken mirror symmetry results in both in-plane and out-of-plane piezoelectricity in the YBrI monolayer. At a typical U = 2.0 eV, the piezoelectric strain coefficient d11 is predicted to be -5.61 pm V-1, which is higher than or comparable with the ones of other known two-dimensional (2D) materials. The electronic and piezoelectric properties of YBrI can be effectively tuned by applying biaxial strain. For example, tensile strain can enhance valley splitting and d11 (absolute value). The predicted magnetic transition temperature of YBrI is higher than those of experimentally synthesized 2D FM materials CrI3 and Cr2Ge2Te6. Our findings of these distinctive properties could pave the way for designing multifunctional spintronic devices, and bring forward a new perspective for constructing 2D materials.
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