Accurate ab initio full-potential linearized augmented plane wave calculations were used to determine the effects of defects, such as antisites and atomic swaps, upon the properties of bulk Heusler compounds. The results showed that Mn antisites had the lowest formation energy, and retained a half-metallic character. However, Co antisites had a slightly higher formation energy, and exerted a marked effect upon the electronic properties.

Role of Structural Defects on the Half-Metallic Character of Co2MnGe and Co2MnSi Heusler Alloys. S.Picozzi, A.Continenza, A.J.Freeman: Physical Review B, 2004, 69[9], 094423 (7pp)