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.

中文翻译：

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新型2D铁磁金属的计算研究：Ce2C单层

基于第一性原理计算，设计了具有铁磁行为的新型2D Ce ₂ C单层。Ce ₂ C单层的反位结构为1 T-MoS ₂片，其中碳原子由相邻的Ce原子六角形配位。声子色散和分子动力学的计算均表明Ce ₂ C单层具有良好的稳定性。根据海森堡模型，Ce ₂ C单层的居里温度预计约为72K。由于强的自旋轨道耦合，Ce ₂ C单层的磁各向异性能比纯金属（如Fe，Co和Ni）的大。这些特征表明2D Ce ₂C片作为纳米级自旋电子器件中的功能材料可能具有潜在的应用。