First-Principles Study on Mechanical, Electronic, and Magnetic Properties of Room Temperature Ferromagnetic Half-Metal MnNCl Monolayer

Two-dimensional ferromagnetic (FM) half-metals are highly desirable for the development of multifunctional spintronic nano-devices due to their 100% spin polarization and possible interesting single-spin electronic states. Herein, using first-principles calculations based on density functional theory (DFT) with the Perdew–Burke–Ernzerhof (PBE) functional, we demonstrate that the MnNCl monolayer is a promising FM half-metal for spintronics. Specifically, we systematically investigated its mechanical, magnetic, and electronic properties. The results reveal that the MnNCl monolayer has superb mechanic, dynamic, and thermal (ab initio molecular dynamics (AIMD) simulation at 900 K) stability. More importantly, its intrinsic FM ground state has a large magnetic moment (6.16 μ(B)), a large magnet anisotropy energy (184.5 μeV), an ultra-high Curie temperature (952 K), and a wide direct band gap (3.10 eV) in the spin-down channel. Furthermore, by applying biaxial strain, the MnNCl monolayer can still maintain its half-metallic properties and shows an enhancement of magnetic properties. These findings establish a promising new two-dimensional (2D) magnetic half-metal material, which should expand the library of 2D magnetic materials.