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.

具有高温铁磁性和半金属性的二维材料在自旋电子器件中具有最新的应用。基于第一性原理计算，我们研究了一种具有正交晶格的新型二维CrS ₂相。我们的结果表明它在动力学、热力学和力学上是稳定的。单层斜方CrS ₂的基态既是铁磁又是半金属，具有895 K的高居里温度和0.804 eV的大自旋翻转能隙。这种室温铁磁性和半金属性可以在-5%至5%的强双轴应变下保持稳定性。同时，增加应变可以显着保持面外磁各向异性。状态密度分析以及轨道分辨的磁各向异性能量表明，应变增强的 MAE 与 Cr 原子的 3d 轨道分裂高度相关。我们的结果表明单层正交 CrS ₂是未来自旋电子学的理想候选者。