Mn-doped ZnSnAs2 chalcopyrites: an ab initio study of antiferromagnetic semiconductors

Abstract Stable ferromagnetism in room-temperature II–IV–V 2 chalcopyrite semiconductors is predicted to result from the interaction between Mn ions and hole-producing intrinsic defects provided by Mn substituting for Ge sites in the illustrative case of CdGeP 2 . However, the total energy of the antiferromagnetic state is lower than the corresponding ferromagnetic state with Mn composition x =0.125 for ZnSn 1− x Mn x As 2 . This prediction is inconsistent with a recent experimental observation.