Defect driven spin state transition and the existence of half-metallicity in CoO.

Abstract

We unveil the native defect induced high spin to low spin state transition in [Formula: see text] and half-metallicity in CoO. First principles calculations unravel that, defect density holds a key role in dictating the spin-state transition in [Formula: see text] ion in CoO, and introducing the half-metallicity. Charge transfer in the vicinity of vacancy plane favors the stabilization and coexistence of bivalent [Formula: see text] and trivalent [Formula: see text] ion in CoO. We propose that defect engineering could serve as a route to design the half metallicity in transition metal mono-oxides.