Abstract
Ab initio calculations based on the density functional theory are reported for the Mn-doped CdSe for 5.5% and 12.5% Mn on a Cd sublattice. It is found that Mn-doped CdSe is antiferromagnetic. An essential ingredient to stabilize the ferromagnetism in bulk Cd1−xMnxSe can be realized by the co-doping of Li. We demonstrate that CdSe co-doped with Mn and Li has a stable ferromagnetic ground state and we show that the electronic structure of Cd1−2xMnxLixSe has a nearly metallic character.