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 fun...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 0.67 μB/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.展开更多
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 t...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 Mn 2 .All the 3d TM elements exhibit magnetic ground states in the linear wire structure.展开更多
基金supported by the Natural Science Foundation of Henan Province(Grant No.82300443203)
文摘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 0.67 μB/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.
基金supported by the National Natural Science Foundation of China (Grant No.10774132)
文摘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 Mn 2 .All the 3d TM elements exhibit magnetic ground states in the linear wire structure.
