Strain-tunable magnetic anisotropy in two-dimensional Dirac half-metals: nickel trihalides

Abstract

The recent discovery of intrinsic two-dimensional (2D) ferromagnetism has sparked intense interest due to the potential applications in spintronics. Magnetic anisotropy energy defines the stability of magnetization in a specific direction with respect to the crystal lattice and is an important parameter for nanoscale applications. In this work, using first-principles calculations we predict that 2D NiX₃ (X = Cl, Br, and I) can be a family of intrinsic Dirac half-metals characterized by a band structure with an insulator gap in one spin channel and a Dirac cone in the other. The combination of 100% spin polarization and massless Dirac fermions renders the monolayer NiX₃ a superior candidate material for efficient spin injection and high spin mobility. The NiX₃ is dynamically and thermodynamically stable up to high temperature and the magnetic moment of about 1 μ_B per Ni³⁺ ion is observed with high Curie temperature and large magnetic anisotropy energy. Moreover, detailed calculations of their energetics, atomic structures, and electronic structures under the influence of a biaxial strain ε have been carried out. The magnetic anisotropy energy also exhibits a strain dependence in monolayer NiX₃. The hybridization between Ni d_xy and d_x²-y² orbitals gives the largest magnetic anisotropy contribution, whether for the off-plane magnetized NiCl₃ (NiBr₃) or the in-plane magnetized NiI₃. The outstanding attributes of monolayer NiX₃ will substantially broaden the applicability of 2D magnetism for a wide range of applications.