Virtual half-metallicity at the CoS2/FeS2 interface induced by strain

Spin polarized ab initio calculations based on density functional theory are performed to investigate the electronic and magnetic properties of the interface between the ferromagnetic metal CoS2 and the nonmagnetic semiconductor FeS2. Relaxation of the interface structure is taken into account by atomic force minimization. We find that both Co and Fe are close to half-metallicity at the interface. Tensile strain is shown to strongly enhance the spin polarization so that a virtually half-metallic interface can be achieved, for comparably moderate strain. © 2012 The Royal Society of Chemistry.