From Figure , it is clear that among defects with E f < 1 eV, antisite defects dominate over other types of defects such as vacancies and interstitials. Under condition A, the formation energy of Ni 0 Mn is the lowest, at 0. give Mn 4+ and Ni 2+ species (see Table ), while other charge states correspond to the addition of localised electrons/holes to the d orbitals of Mn/Ni, as confirmed by Bader charge density and the site-projected magnetisation analysis. For example, the magnetisation on the Ni 0 Mn defect site is 0. ).