Zhili ZHU
金属学报(英文版)
A systematic ab initio study on magnetism of the 3d transition metals (TM) from atom to monoatomic wire within density functional theory with generalized gradient approximation (GGA) was performed. The results show that the spin coupling has strong intraatomic exchange strengths about 1 eV for isolated 3d TM atoms. The magnetic moments are distinctly lower than those of free atoms for all dimers except Mn2. All the 3d TM elements exhibit magnetic ground states in the linear wire structure.
关键词:
Ab initio study
,
Magnetism
,
Transition metal
Zhili ZHU
,
Jinhua GU
,
Yu JIA
,
Xing HU
金属学报(英文版)
doi:10.1016/S1006-7191(08)60078-2
Using ab initio total energy calculations with the full-potential linearized augmented plane wave method, the possibilities of magnetism in one-dimensional In and Tl wires were explored and their properties as the function of geometric structures were studied. The results suggest that the linear In and Tl wires show magnetization at the equilibrium bond distance with magnetic moments of 0.71 and 0.67μB/atom, respectively. Allowing ions to relax, the wires were deformed as zigzag structures, but no dimerization occurs. The zigzag wires also exhibit spontaneous magnetization, although the magnetic moments are lower than those of straight wires.
关键词:
Magnetism
,
null
,
null
