Pressure induced magnetic transition and metallization in antiferromagnet CrSBr bilayer

The manipulation of phases in two-dimensional materials has garnered significant attention in recent years. Utilizing first-principles calculations, we investigate the crystal structures, magnetic mechanism, and electronic properties of the CrSBr bilayer in the presence of external vertical pressure. Our results demonstrate that the application of pressure leads to metallization and magnetic transition in the CrSBr bilayer. The distinct behaviors of Cr–Cr distance at low- and high-pressure induce a transition from an antiferromagnetic to a ferromagnetic state. The delocalization of electrons around Cr atoms, along with the enhanced hybridization of S and Br atoms, contributes to the metallization under pressure. The bandgap closure of the ferromagnetic CrSBr bilayer takes place at 3.9 GPa, while that of the antiferromagnetic CrSBr bilayer takes place at 5.0 GPa. Furthermore, applying pressure will markedly alter the out-of-plane magnetic anisotropy energy, resulting in a shift of the easy axis from the $b$ axis to the $c$ axis. This work demonstrates the control of phase transitions in the antiferromagnetic CrSBr bilayer, indicating CrSBr bilayer is a promising candidate for designing related spintronic devices.