First principle study on the possibilities of magnetism in one-dimensional In and Tl atomic wires with the full-potential linearized augmented plane wave method

摘要

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.