First principle study on the possibilities of magnetism in one-dimensional In and T1 atomic wires with the full-potential linearized augmented plane wave method
来源期刊：Acta Metallurgica Sinica2009年第2期
论文作者：Zhili ZHU Yu JIA Jinhua GU Xing HU
Key words：Magnetism; Atomic wire; First-principle study;
Abstract: Using ab initio total energy calculations with the full-potential linearized augmented plane wave method, the possibilities of magnetism in one-dimensional In and TI wires were explored and their properties as the function of geometric structures were studied. The results suggest that the linear In and T1 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.
Zhili ZHU1，Yu JIA1，Jinhua GU1，Xing HU1
(1.School of Physical Engineering and Material Physics Laboratory,Zheng Zhou University,Zhengzhou 450052,China)
Abstract:Using ab initio total energy calculations with the full-potential linearized augmented plane wave method, the possibilities of magnetism in one-dimensional In and TI wires were explored and their properties as the function of geometric structures were studied. The results suggest that the linear In and T1 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.
Key words:Magnetism; Atomic wire; First-principle study;
【全文内容正在添加中】
