First-principles study of structural, electronic and magnetic properties in Cd1−xFexS diluted magnetic semiconductors

► Structural, electronic and magnetic properties of Cd1−xFexS are evaluated. ► Results exhibit that Cd1−xFexS are half-metallic ferromagnetic with a magnetic moment of 4 μB. ► p-d hybridization reduces the local magnetic moment of Fe in Cd1−xFexS. ► p-d hybridization produces small local magnetic moment on the Cd and S sites. ► Robustness of Cd1−xFexS with respect to the lattice constants variation is discussed.