A Promising Candidate for Ising Ferromagnetism of the Two-Dimensional Kagome V₂O₃ Honeycomb Monolayer

Due to the low dimensionality in the quantization of the electronic states and degree of freedom for device modulation, two-dimensional ferromagnetism plays a critical role in lots of fields. In this study, we perform first-principles calculation to investigate the Ising ferromagnetism and half-metallicity of the kagome V₂O₃ monolayer (ML). Based on the calculations using different functionals, it is found that generalized gradient approximation (GGA)-Perdew-Burke-Ernzerhof (PBE) gives a half-metallic band gap, while the GGA + U gives a semiconductor narrow band gap (∼1.1 meV), which shows quasi-half metallic nature. By studying the magnetic properties with LDA, GGA-PBE, and GGA + U, we get a robust ferromagnetic ground state, where the giant perpendicular magnetic anisotropy energy of ∼0.544 meV is achieved by applying the spin-orbit coupling with GGA + U. Furthermore, by exploring the orbital contribution to the electronic bands and the magnetic crystalline anisotropy, it is uncovered that the 3d (V) orbitals contribute to the out-of-plane. The electronic band structure shows two flat bands (F₁ and F₂) and two Dirac points (D₁ and D₂), which further confirm that the kagome V₂O₃ ML can also be used for topological properties. Besides, the Curie temperature of the V₂O₃ ML is calculated to be 640 K by Metropolis Monte Carlo simulations.