Conversation from antiferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE

• Published in: Nanoscale research letters Vol. 16; no. 1; p. 72
• Main Authors: Hu, Y., Jin, S., Luo, Z. F., Zeng, H. H., Wang, J. H., Fan, X. L.
• Format: Journal Article
• Language: English
• Published: New York Springer US 29.04.2021; Springer Nature B.V; SpringerOpen
• Subjects: Anisotropy; Antiferromagnetism; Chemistry and Materials Science; Compressive properties; Curie temperature; Energy; Ferromagnetism; First-principles calculations; Magnetic anisotropy; Magnetic anisotropy energy (MAE); Magnetic moments; Magnetism; Materials Science; Molecular Medicine; Monolayers; Nano Express; Nanochemistry; Nanoscale Science and Technology; Nanotechnology; Nanotechnology and Microengineering; Spintronics; Temperature; Two dimensional materials; Two-dimensional (2D) materials; Magnetic anisotropy energy (MAE); First-principles calculations; Ferromagnetism; Two-dimensional (2D) materials
• ISSN: 1556-276X; 1931-7573; 1556-276X
• DOI: 10.1186/s11671-021-03523-0

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 Mn 3 Br 8 monolayer which is obtained via inducing Mn vacancy at 1/4 population in MnBr 2 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 Mn 3 Br 8 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 13/3μ B for the Mn atom . Additionally, Mn 3 Br 8 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 MnBr 2 monolayer provides a simple but effective way to achieve ferromagnetism with large MAE in 2D materials.