Strain-dependent magnetic ordering switching in 2D AFM ternary V-based chalcogenide monolayers

The lack of macroscopic magnetic moments makes antiferromagnetic materials promising candidates for high-speed spintronic devices. The 2D ternary V-based chalcogenides (VXYSe4; X, Y = Al, Ga) monolayers are investigated based on the density-functional theory and Monte Carlo simulations. The results reveal that the Neel temperature of the VGa2Se4 monolayer is 18 K with zigzag2-antiferromagnetic (AFM) spin ordering. Also, the magnetic ordering of V ions in VAl2Se4 and VAlGaSe4 monolayers prefer zigzag1-AFM coupling with Neel temperature of 47 K and 33 K, respectively. The magnetic anisotropy calculations demonstrate that the easy magnetization axis of the VXYSe4 monolayers is parallel to the y axis. In addition, the VXYSe4 monolayers can be adjusted from the AFM state to the ferromagnetic (FM) state under biaxial stretching, which can be attributed to the competition between d-p-d superexchange and d-d direct exchange caused by the variation of bond length. The transition temperature of VXYSe4 monolayers can be elevated above room temperature with the help of compression strain. In particular, the in-plane magnetic anisotropy is a robust characteristic regardless of the magnitude of the applied biaxial strain. These explorations not only enrich the family of AFM monolayers with excellent stability but also provide distinctive ideas for the performance control of AFM materials and their applications in nanodevices.