Magnetism of chalcopyrite semiconductors: Cd1-xMnxGeP2

Yu Jun Zhao*, W. T. Geng, Arthur J Freeman, T. Oguchi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

67 Scopus citations


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.

Original languageEnglish (US)
Article number201202
Pages (from-to)2012021-2012024
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
StatePublished - Aug 14 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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