Effect of local atomic disorder on the half-metallicity of full-Heusler Co2FeSi alloy: a first-principles study

This paper investigates the effect of atomic disorder on the electronic structure, magnetism, and half-metallicity of full-Heusler Co₂FeSi alloy by using the full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) and GGA+U schemes. It considers three types of atomic disorders in Co₂FeSi alloy: the Co--Fe, Co--Si, and Fe--Si disorders. Total energy calculations show that of the three types of disorders, the Fe--Si disorder is more likely to occur. It finds that for the Co--Si disorder, additional states appear in the minority band-gap at the E_F and the half-metallcity is substantially destroyed, regardless of the disorder level. On the other hand, the Co--Fe and Fe--Si disorders have little effect on the half-metallicity at a low disorder level. When increasing the disorder levels, the half-metallcity is destroyed at about 9 % of the Co--Fe disorder level, while that stays at 25 % of the Fe--Si disorder level.