DFT Investigation of Strain-Controlled Magnetic Anisotropy in Electride [LaCl]2+·2e– Monolayers: Implications for Spintronic Applications

The control of magnetic anisotropy in spintronic devices holds significant promise for various applications but remains challenging. This study uses first-principles calculations to design an effective method (strain engineering) to control the easy magnetization axis (EMA) in monolayer (ML) LaCl. The results show that the magnetic behavior of ML LaCl evolves from 2D XY to Ising ferromagnetism, with a concomitant shift in EMA orientation from in-plane to out-of-plane configurations. The EMA change is mainly caused by the decreased contribution of p_x and p_y orbitals in the negative part of the MAE and dx₂–y₂ and d_xy in the positive part of MAE. The calculated T_C of ML LaCl is 196 K, and applying tensile strain causes its T_C to increase. Our work successfully manipulates the MAE of ML LaCl, providing an opportunity for exploring intrinsic ferromagnetic materials in spintronic applications.