Density functional theory (DFT) calculations are performed to calculate the energetic structural, electronic and magnetic properties of M/Ni(100) where M = Ru, Rh, Pd and Ag with 0.25, 0.50 and 1.00 monolayer (ML) coverages. The calculations find that Ru, Rh and Pd possess magnetic moment and increase the magnetization properties of Ni topmost surface atoms at 0.25 and 0.50 ML coverage. The adsorption of M reduces the magnetic moment of Ni substrate at 1.0 ML coverage. Adsorption of Ag has no significant effect on the magnetic moment of Ag and decreases the magnetization of Ni surface. Friedel-like oscillation is found for Ni subsurface layers at Pd/Ni(100) system consequently with a small negative magnetic moment for Pd atoms layer. The charge transfer between M and Ni and the hybridization between 3d Ni and 4d M band are responsible for the change in the magnetic moment.

通过密度泛函理论 (DFT) 计算来计算 M/Ni(100) 的能量结构、电子和磁性特性，其中 M = Ru、Rh、Pd 和 Ag，单层 (ML) 覆盖度为 0.25、0.50 和 1.00。计算发现，Ru、Rh 和 Pd 具有磁矩，并在 0.25 和 0.50 ML 覆盖率下提高 Ni 最表面原子的磁化性能。M 的吸附降低了 Ni 基底在 1.0 ML 覆盖率下的磁矩。Ag的吸附对Ag的磁矩没有显着影响，并且降低了Ni表面的磁化强度。在 Pd/Ni(100) 系统中，Ni 表面层存在弗里德尔式振荡，因此 Pd 原子层具有较小的负磁矩。M 和 Ni 之间的电荷转移以及 3d Ni 和 4d M 带之间的杂化导致磁矩的变化。