Strain-controllable electronic, magnetic properties, and magnetic anisotropy energy in a 2D ferromagnetic half-metallic MGT monolayer

The investigation of two-dimensional (2D) intrinsic ferromagnetic material is important in the field of spintronics. In this study, the Mn2Ge2Te6 monolayer (ML) with intrinsic ferromagnetism was fabricated by using the density functional theory (DFT). The Mn2Ge2Te6 ML is a half metal (HM) with a spin-β bandgap of 1.462 eV. Biaxial strain could be applied to tune the electronic and magnetic properties of Mn2Ge2Te6. The magnetic moment (MM), magnetic exchange parameter (J), band structures, and magnetic anisotropy energy (MAE) could be effectively controlled by the biaxial strains (ε). This modulation originates that the states near the Fermi level mainly come from the contribution of in-plane atomic orbitals. The MM of Mn monotonously increases as the tensile strains increase. The energy difference between different magnetic orders (ΔE) and J also change with the strains. The antiferromagnetic-stripy order always has the lowest energy under the strains. As the strains change, ΔE and J monotonously change as the direct exchange and super-exchange interactions between Mn atoms vary. As the tensile strain decreases and compressive strain increases (−2.1%<ε<8%), the gap of spin-β electrons monotonously decreases. The Mn2Ge2Te6 ML changes from a HM to a normal spin-unpolarized metal under larger compressive strains (ε>−2.1%). When the tensile strains are applied, the MAE monotonously increases to the largest value of −22.3 meV (ε=12%). As the compressive strains increase, the MAE monotonously decreases. Last, the Mn2Ge2Te6 ML changes from an in-plane magnetic anisotropy into a perpendicular magnetic anisotropy under a larger compressive strain (−11%). The change of MAE direction origins that the contribution of hybridization between Te's py and pz orbitals is changed when the strain changes. Our results offer crucial insights into the potential of strain modulation in a 2D Mn2Ge2Te6 ML, paving the way for future advancements in this field.