Stoner Ferromagnetism in Intrinsic BeC5 Monolayer AITranslate

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DOI：https://doi.org/10.1021/acsmaterialslett.3c01019

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The diamagnetism of graphene restricts its suitability as a candidate material for future spintronic applications. In this study, we unveil the inherent ferromagnetism by deliberately incorporating zigzag beryllium chains into the structure of graphene. Using swarm-intelligence structure search methods and first-principles calculations, we have predicted a global minimum BeC5 monolayer, demonstrating an intrinsic magnetic moment of 0.65 μB per unit cell. Notably, the BeC5 monolayer exhibits a node-line-like characteristic at the Fermi level, giving rise to a high density of states and a pronounced Van Hove singularity. The distinct electronic structure activates Stoner’s criterion, resulting in the onset of ferromagnetic instability in BeC5. Monte Carlo simulations utilizing the Ising model indicate a Curie temperature of 80 K for BeC5. Our study illustrates the sensitivity of ferromagnetic instability to biaxial tensile strain, with the transition from ferromagnetism to nonmagnetism taking place at a critical strain of 4.6%. This transition is accompanied by the emergence of Dirac states within the system.