镍原子链磁性质的第一原理计算

采用基于密度泛函理论的第一原理方法,研究了自由空间中的一维镍原子链的结构稳定性和电子性质.计算结果发现,镍的线性和平面之字型一维链式结构和体金属镍一样,基态都表现出铁磁性,并且从三维的金属镍到二维平面之字型结构链再到一维线性原子链,体系磁性逐渐增强.通过对两种原子链态密度的分析发现,在低维状态下镍原子链不管是直线链还是之字型结构都有很高的自旋极化率,说明一维镍原子链在自旋电子器件方面有潜在的应用前景.

Ab initio Calculations on the Magnetism of Ni Atomic Chains

Using the first-principles method based on the density-functional theory, the structural stabilities and electronic structures of Ni atomic chains are studied. The calculations show that Ni atomic chains in both the linear and zigzag geometry exhibit ferromagnetism, similar to the case of bulk Ni. Furthermore, the ferromagnetic moment increases when the system goes from three-dimensional (bulk structure) to two-dimensional zigzag structure to one-dimensional chain. Based on the analysis of the electronic density of states, it suggests that Ni linear and zigzag wires in ferromagnetic state provide very high spin polarizations, indicating the potential application of Ni nanowires in spintronics.