Half-metallicity in Cu-metalated carbyne predicted by first-principles calculations

Abstract

Theoretical investigations of the electronic structure of free-standing one-dimensional Cu-metalated carbyne and BN atomic wire are performed using density functional theory. Our calculations demonstrate that the ground state of these two monatomic wires is all half-metallic ferromagnets with 100% spin-polarization. At Fermi level, their density of states is metallic for minority spin channel and shows a semiconductor gap for majority spin channel. Monte Carlo simulation based on Ising mode indicates that the Curie temperature for these two monatomic wires is much higher than the temperature of liquid nitrogen, which promises potential applications in the nanoscale and molecular spintronics in the future.