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

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. We employ DFT calculations with the PAW method to investigate the structural stability and electromagnetic characteristics of two infinite atomic wires made of vanadium (V) and cobalt (Co).