Magnetism, stability and electronic properties of a novel one-dimensional infinite monatomic copper wire: a density functional study

摘要

In the present work, the structural, magnetic and electronic properties of a novel one-dimensional infinite monatomic copper wire (1D-IMCW) have been investigated using first-principles computational calculation. Geometrical optimization shows that a minor difference in energy will lead to a transformation happening between a non-magnetic configuration and a magnetic configuration with the condition of a weak magnetic field. Notably, ferromagnetic 1D-IMCW can be used as a half-metal according to the calculated results of its band structure and density of states. Furthermore, it is discovered that this nanowire exhibits excellent optical properties, i.e. strong absorption across the visible range.