AI 中文总结
本研究通过密度泛函理论探究二维三氯化物的电子与磁特性，揭示其带隙可通过掺杂调控，在自旋电子领域具应用潜力。
AI 中文摘要
本研究采用先进的密度泛函理论，证明了本征态、3d掺杂（Ti、Cr）和4f掺杂（Ce）的过渡金属三氯化物（MCl₃）具有稳定的热力学、结构和动力学稳定性。标准广义梯度近似（GGA）错误地预测其为金属行为，而杂化泛函计算成功捕捉到其半导体特性，得到准确的带隙值：VCl₃为2.54 eV、CrCl₃为4.01 eV、TiCl₃为2.61 eV。这些材料表现出本征铁磁性，其中CrCl₃在高对称K方向的磁子和声子色散中显示出重叠的拓扑特征，诱导出磁子-声子耦合。向VCl₃中掺入3d掺杂剂可成功调节带隙（Ti掺杂为1.32 eV，Cr掺杂为2.74 eV）且不破坏铁磁性，而向CrCl₃中掺入4f Ce则在费米能级下方引入局域态，产生强近邻交换耦合。最终，这种电子和磁可调性凸显了这些二维三氯化物在先进自旋电子功能中的潜力。
英文摘要
Using advanced density functional theory, this study demonstrates the robust thermodynamic, structural, and dynamical stability of pristine, 3d-doped (Ti, Cr), and 4f-doped (Ce) transition metal trichlorides (MCl3). While standard generalized gradient approximation (GGA) incorrectly predicts metallic behavior, hybrid functional calculations successfully capture their semiconducting nature, yielding accurate band gaps of 2.54 eV (VCl3), 4.01 eV (CrCl3), and 2.61 eV (TiCl3). These materials exhibit intrinsic ferromagnetism, with CrCl3 displaying overlapping topological features in both its magnon and phonon dispersions along the high-symmetry K direction, which induces magnon-phonon coupling. Incorporating 3d dopants into VCl3 successfully tunes the bandgap (1.32 eV for Ti and 2.74 eV for Cr) without destroying ferromagnetism, while 4f Ce-doping in CrCl3 introduces localized states below the Fermi level that yield strong nearest-neighbor exchange coupling. Ultimately, this electronic and magnetic tunability highlights the potential of these 2D trichlorides in advanced spintronic functionalities.
Comments10 pages, 8 figures
