Work

Computational dissection of single-layer intrinsic ferromagnetic semiconductor Mn 2 AX 6 (A=Al, Ga; X=Cl, Br, I) with large magnetic anisotropy and high Curie temperature

Year: 2026

Type: article

Abstract: Two-dimensional intrinsic ferromagnetic semiconductors (IFMS) have emerged as a pivotal research frontier in spintronics, uniquely enabling integration of semiconductor electronics with non-volatile magnetic storage at finite temperatures. Using first-principles calculations, we systematically investigated the structural stability, electronic, and magnetic properties of potential Mn 2 AX 6 (A=Al, Ga; X=Cl, Br, I) materials with large-moment IFMS characteristics. Results confirm that these stable materials are indeed IFMS with an indirect bandgap ranging from 0.5 to 1.3 eV and a magnetization of 9 μ B u.c. −1 And their IFMS characteristics show exceptional resilience to strain. The semiconducting property transition to half-metal characteristic only when compressive strain exceeds 7% (as seen in Mn 2 AlCl 6 ), while spin-polarized band inversion occurs when the strain shifts from compressive to tensile. Additionally, these monolayers consistently exhibit out-of-plane easy magnetization axes with magnetic anisotropy energy of 0.028–2.1 meV and Curie temperatures ( T c ) of 164 – 303 K. Further studies on magnetic mechanism reveal that their ferromagnetic ground states are predominantly governed by d xy – p xy – d xy superexchange interactions within Mn – X – Mn pathways near ∼90°, with the concomitant high- T c being attributable to the larger magnetic moments (∼4.6 μ B ) of Mn 2+ and strong second- and third-nearest- neighbor Mn–Mn magnetic interactions compared to other transition metal (TM) dihalides. Collectively, these IFMS materials Mn 2 AX 6 , with advantages including strain-tunable spin flip and balanced magnetic properties, may exhibit greater potential than other TM halides for magnetic storage and magnetic sensor applications.

Source: Journal of Physics Condensed Matter

DOI: 10.1088/1361-648x/ae9f07

Authors: Hengtao Li, Jing Zou, Yong Li, Jingtao Li, Zeyu Jiang, Liujiang Zhou

Institutions: University of Electronic Science and Technology of China, Chengdu Normal University, Henan Academy of Sciences, Beijing Computational Science Research Center

Language: English

Topic: Heusler alloys: electronic and magnetic properties

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,325

Funders: National Natural Science Foundation of China, Natural Science Foundation of Sichuan Province