Strain-tunable ferromagnetism in 2D non-van-der-Waals CuCr2X4 (X = S, Se)

Abstract

The magnetic property of non-van-der-Waals CuCr2X4(X = S, Se) monolayer and its strain dependence are investigated systematically from first principles. The CuCr2X4 monolayers are intrinsic ferromagnetic (FM) metals, and the magnetism is mainly contributed by Cr atoms. Considerable magnetic anisotropy energy of 1.28 meV per Cr is found in CuCr2Se4 monolayer, which is one order of magnitude higher than the 0.14 meV per Cr found in CuCr2S4 monolayer. Their easy magnetization axes are along the in-plane directions, which is rare in 2D materials. By performing in-plane biaxial strain, the FM ground states of CuCr2X4 monolayers transform to antiferromagnetic (AFM) states when the compressive strain is larger than 6%, while relatively small tensile strain of 2% would induce the transition between FM and AFM for CuCr2Se4 monolayer. Moreover, we find that room-temperature Curie temperature can be realized in CuCr2X4 monolayer with appropriate tensile strain, indicating that the strained CuCr2X4 monolayer is promising in future 2D spintronic device applications and deserves further experimental exploration.