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Computational Study of a Novel 2D Ferromagnetic Metal: the Ce2C Monolayer

Based on the first‐principles calculations, a novel 2D Ce2C monolayer with ferromagnetic behavior is designed. Ce2C monolayer has an antisite structure of the 1 T‐MoS2 sheet, where carbon atoms are hexagonally coordinated by neighboring Ce atoms. Both calculations of phonon dispersion and molecular dynamics show that the Ce2C monolayer has good stability. The Curie temperature of Ce2C monolayer is predicted to be about 72 K based on the Heisenberg model. Due to a strong spin–orbit coupling, the magnetic anisotropy energy of the Ce2C monolayer is larger than those of pure metals, such as Fe, Co, and Ni. These characteristics suggest the 2D Ce2C sheet may have potential applications as a functional material in nanoscale spintronic devices.