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.