1. School of Physics Science and Technology, and Xinjiang Key Laboratory of Solid-State Physics and Devices, Xinjiang University, Urumqi 830046, China 2. School of Physics, and Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, and Hunan Key Laboratory of Nanophotonics and Devices, Central South University, Changsha 410083, China 3. School of Physics Science and Technology, and Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics, Yili Normal University, Yining 835000, China 4. Powder Metallurgy Research Institute and State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China
Two-dimensional materials with high-temperature ferromagnetism and half-metallicity have the latest applications in spintronic devices. Based on first-principles calculations, we have investigated a novel two-dimensional CrS2 phase with an orthorhombic lattice. Our results suggest that it is stable in dynamics, thermodynamics, and mechanics. The ground state of monolayer orthorhombic CrS2 is both ferromagnetic and half-metallic, with a high Curie temperature of 895 K and a large spin-flipping gap on values of 0.804 eV. This room-temperature ferromagnetism and half-metallicity can maintain stability against a strong biaxial strain ranging from −5% to 5%. Meanwhile, increasing strain can significantly maintain the out-of-plane magnetic anisotropy. A density of states analysis, together with the orbital-resolved magnetic anisotropy energy, has revealed that the strain-enhanced MAE is highly related to the 3d-orbital splitting of Cr atoms. Our results suggest the monolayer orthorhombic CrS2 is an ideal candidate for future spintronics.
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