1. Conversation from antiferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE
- Author
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Y. Hu, S. Jin, Z. F. Luo, H. H. Zeng, J. H. Wang, and X. L. Fan
- Subjects
First-principles calculations ,Ferromagnetism ,Two-dimensional (2D) materials ,Magnetic anisotropy energy (MAE) ,Materials of engineering and construction. Mechanics of materials ,TA401-492 - Abstract
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.
- Published
- 2021
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