Theoretical prediction of two-dimensional ferromagnetic Mn2X2 (X = As, Sb) with strain-controlled magnetocrystalline anisotropy.

Two-dimensional (2D) magnetic materials with large and tunable magnetocrystalline anisotropy (MCA) provide unique opportunities to develop various spintronic devices. We, herein, propose an experimentally feasible 2D material platform, Mn2X2 (X = As, Sb), which is a family of intrinsic ferromagnet. Using first-principles calculations, we show that 2D Mn2X2 (X = As, Sb) with a robust ferromagnetic ground state exhibits not only a large perpendicular magnetic anisotropy (PMA), but also significant strain-driven modulation behaviors under external biaxial strain. The analysis of the results demonstrates that the dominant contribution to the change of MCA of Mn2As2 and Mn2Sb2 primarily arises from the Mn and Sb atoms, respectively. Moreover, we reveal that the underlying origin is the competitive mechanism for the spin-orbit coupling (SOC) between different orbitals and spin channels. These findings indicate that 2D Mn2X2 (X = As, Sb) provides a promising material platform for the next generation of ultra-low energy memory devices.

Intrinsic ferromagnetism in two-dimensional 1T-MX2 monolayers with tunable magnetocrystalline anisotropy.

Two-dimensional (2D) ferromagnetic materials with tunable magnetocrystalline anisotropy (MCA) provide unique opportunities for developing the next-generation data-storage and information devices. Herein we systematically investigate the electronic and magnetic properties of the 1T-MX2 (M = Cr, Mn, Fe, Co; X = As, Sb) monolayers, and identify the stable 2D ferromagnets as well as their MCA energies. Notably, the results demonstrate that the biaxial strain and carrier doping effects have a significant influence on their magnetic behaviors. In addition to the robust FM states, three FM monolayers yield tunable MCA depending on the applied strain type and carrier doping values. The dominant contributions to these complicated modifications in MCA are mainly attributed to the strain or carrier doping induced alterations of specific M-derived 3d states, which in turn lead to the changes of their spin-orbit coupling (SOC) energies. These findings show effective approaches to control 2D magnetism and suggest that these 2D FM materials may be promising candidates to design highly efficient memory devices.