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

Abstract In this paper, we report theoretical investigations of structural, electronic and magnetic properties of ordered dilute ferromagnetic semiconductors Cd 1− x Fe x S with x =0.25, 0.5 and 0.75 in zinc blende (B3) phase using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the density functional theory and the generalized gradient approximation. The analysis of band structures, density of states, total energy, exchange interactions and magnetic moments reveals that both the alloys may exhibit a half-metallic ferromagnetism character. The value of calculated magnetic moment per Fe impurity atom is found to be 4 μ B . Moreover, we found that p–d hybridization reduces the local magnetic moment of Fe from its free space charge value of 4 μ B and produces small local magnetic moments on Cd and S sites.