Conversation from antiferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE

A pressing need in low energy spintronics is two-dimensional (2D) ferromagnets with Curie temperature above the liquid-nitrogen temperature (77 K), and sizeable magnetic anisotropy. We studied Mn3Br8 monolayer which is obtained via inducing Mn vacancy at 1/4 population in MnBr2 monolayer. Such defective configuration is designed to change the coordination structure of the Mn-d(5) and achieve ferromagnetism with sizeable magnetic anisotropy energy (MAE). Our calculations show that Mn3Br8 monolayer is a ferromagnetic (FM) half-metal with Curie temperature of 130 K, large MAE of - 2.33 meV per formula unit, and atomic magnetic moment of 13/3 mu(B) for the Mn atom(.) Additionally, Mn3Br8 monolayer maintains to be FM under small biaxial strain, whose Curie temperature under 5% compressive strain is 160 K. Additionally, both biaxial strain and carrier doping make the MAE increases, which mainly contributed by the magneto-crystalline anisotropy energy (MCE). Our designed defective structure of MnBr2 monolayer provides a simple but effective way to achieve ferromagnetism with large MAE in 2D materials.

Automated summary

The study demonstrates that the Mn3Br8 monolayer, achieved through a designed defective structure, exhibits ferromagnetism with large MAE and maintains this property under small biaxial strain. Additionally, both biaxial strain and carrier doping can enhance the MAE, primarily contributed by the magneto-crystalline anisotropy energy (MCE).