Antiferromagnetic Fe3As nanostructure with a unique planar Fe arrangement

Abstract

The discovery of two-dimensional materials with room-temperature magnetism is critical to preparing next-generation high-performance nanoscale spintronic devices. Based on first-principles calculations, we proposed a planar Fe₃As monolayer, in which Fe atoms show a fresh configuration formed by edge-shared Fe₃ triangles and Fe₆ hexagons, leading to a high Néel temperature of 687 K, a large magnetocrystalline anisotropy energy of 1.03 meV per Fe, and a wide band gap of 1.04 eV. Its intriguing antiferromagnetism is jointly determined by ferromagnetic ordering in Fe₃ triangles and antiferromagnetic (AFM) ordering between the two zigzag Fe chains in edge-shared Fe₆ hexagons. Interestingly, its above room-temperature antiferromagnetism and semiconducting properties can be well retained under biaxial strain from −5% to 5%. Our work not only provides a promising AFM candidate for application in nanoscale spintronic devices but also has reference significance for magnetic material design.