Magnetism of chalcopyrite semiconductors:: Cd1-xMnxGeP2 -: art. no. 201202

The recently reported room-temperature ferromagnetism in Cd1-xMnxGeP2 was investigated for x = 1.0, 0.5, and 0.25 by the local density first-principles full-potential linearized augmented plane wave (FLAPW) and DMOL3 methods within both local-density approximation (LDA) and generalized gradient approximation (GGA). We find that the total energy of the antiferromagnetic (AFM) state is lower than the corresponding ferromagnetic (FM) state fur all x studied. The GGA gives a better description of magnetic properties than LDA mainly due to its better prediction of structure, particularly for high Mn concentrations. The total spin moment of Cd1-xMnxGeP2 is similar to5.0 mu (B) per Mn atom. The FM alignment between Mn and P increases the total energy of the Mn-Mn FM coupling and makes the AFM ordering preferable.