Abstract
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-d5 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 13/3μB 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.
Highlights
Spintronics, exploiting the electron spin and the associated magnetic moment, has attracted extensive attention during the past few decades [1], because of its unique advantages over charge-based devices
MnBr2 monolayer is antiferromagnetic with 0.25 meV magnetic anisotropy energy (MAE) along the perpendicular direction to the plane based on the first-principles calculations [16]; Mn2+ ions are in the d 5 high-spin state with magnetic moment of 5μB [16, 26]
Our results show that Mn3Br8 monolayer maintains to be FM with Curie temperature increasing under small biaxial strain
Summary
Spintronics, exploiting the electron spin and the associated magnetic moment, has attracted extensive attention during the past few decades [1], because of its unique advantages over charge-based devices. The first two 2D ferromagnets with atomic-thickness was achieved in 2017, that is monolayer CrI3 [2] and bilayer Cr2Ge2Te6 [3]. MnBr2 monolayer is antiferromagnetic with 0.25 meV MAE along the perpendicular direction to the plane based on the first-principles calculations [16]; Mn2+ ions are in the d 5 high-spin state with magnetic moment of 5μB [16, 26]. These results imply the potentials of M nBr2 as monolayer ferromagnet with large magnetic moment. The key problem is how to convert the AFM coupling between Mn ions into FM coupling
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