This work focuses on the electronic, magnetic, and half-metallic behaviors and interesting surface state of a hypothetical CsCrCl₃ ferromagnet with a P6₃/mmc space group, investigated using the spin-polarized generalized gradient approach (GGA) and spin-polarized GGA plus Hubbard U correction within the framework of density functional theory. The calculated total magnetic moment of P6₃/mmc CsCrCl₃ is ∼7.397 μ_B, and the main contribution to the total magnetism is from the Cr atoms. Based on the obtained spin-polarized band structures, we confirm that this hypothetical CsCrCl₃ ferromagnet is a half-metal with 100% spin-polarization. Without spin-orbit coupling, i.e., when the spin and orbit degrees of freedom are dependent, we found an interesting nodal surface state at the k_z = π plane due to the P6₃/mmc type lattice structure having a twofold screw axis S_2z. Our study provides strong evidence that a protected nodal surface state can be achieved in magnetic materials.

这项工作着重于假设的CsCrCl ₃铁磁体的电子，磁性和半金属行为以及有趣的表面状态，其中P6 ₃ /毫米 空间群，使用自旋极化广义梯度法（GGA）和自旋极化GGA加Hubbard进行了研究 ü密度泛函理论框架内的校正。计算出的总磁矩为P6 ₃ /毫米CsCrCl ₃为〜7.397μ_乙，而对总磁性的主要贡献来自于Cr原子。基于获得的自旋极化能带结构，我们确认该假设的CsCrCl ₃铁磁体是具有100％自旋极化的半金属。在没有自旋轨道耦合的情况下，即当自旋和轨道的自由度相互依赖时，我们发现了一个有趣的节点表面状态。ķ_ž =π平面由于 P6 ₃ /毫米 双轴螺丝型的点阵结构 小号_2ž。我们的研究提供了有力的证据，证明磁性材料可以实现受保护的节点表面状态。