Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study†
Abstract
To explore the family of 2D intrinsic antiferromagnetic materials, Mn-based two-dimensional transition metal borides (known as MBenes) were studied using first-principles calculations. MBenes with a general formula of Mnn+1B2n (n = 1–3) were designed from their bulk counterparts known as MAB phases, and they were found to possess good thermodynamical, mechanical and dynamical stabilities. Within the DFT+U approach, Mn2B2, Mn3B4 and Mn4B6 exhibit an orthorhombic structure and C-type antiferromagnetic ground state. Studied MBenes show a metallic nature with average atomic magnetic moments of 3.13, 2.67 and 2.74μB/Mn-atom, respectively, at the Mn site. The Mn atom in Mn2B2 exhibited a trigonal prismatic symmetry, while in the case of Mn3B4 and Mn4B6, two different Mn atoms with trigonal prismatic and octahedral symmetries were found. The calculated Néel temperatures for Mn2B2, Mn3B4 and Mn4B6 were 934.08 K, 1317.61 K and 2177.19 K, respectively. The sizable values of magnetic exchange interactions of these MBenes up to their fifth nearest neighbour shows the potential of these unexplored 2D materials towards antiferromagnetic spintronics.