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 for 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 ∼ 5.0μB 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.
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2001|
ASJC Scopus subject areas
- Condensed Matter Physics