Stability of the V and Co atomic wires: a first-principles study

Abstract

We employ density-functional theory calculations plus pseudopotentials with the projector-augmented wave method to investigate the structural stability and electromagnetic characteristics of two infinite atomic wires made of vanadium (V) and cobalt (Co). We identify five stable V atomic wires and four stable Co atomic wires. The H structure of the V atomic wire shows semiconductor characteristics, and the other four structures show metallic properties. None of the V chains has magnetism. On the other hand, the four stable Co atomic wires have metal properties. The dimerized Co atomic chain is shown to be ferromagnetic with a maximum spin magnetic moment.