Magnetism of chalcopyrite semiconductors: Cd1 − x Mnx GeP2

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

Research output: Contribution to journalArticle

66 Citations (Scopus)

Abstract

The recently reported room-temperature ferromagnetism in Cd1 − x Mnx GeP2 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 − x Mnx GeP2 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
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume63
Issue number20
DOIs
Publication statusPublished - Apr 24 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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