Half-metallic ferrimagnetism in zincblende Mn-doped transition metal chalcogenides

Kohji Nakamura*, Tomonori Ito, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


First principles full-potential linearized augmented plane wave (FLAPW) calculations and Monte Carlo simulations were performed to determine the magnetic structures in Mn-doped transition metal chalcogenides, Cr1-x Mnx Se and Cr1-x Mnx Te, with the zincblende structure. A ferrimagnetic structure with excellent half-metallicity appears in the Mn 0.25 composition, where the Mn moments tend to align in an opposite orientation to the Cr moments so as to retain the half-metallicity, and the half-metallic gap is enhanced. Here, the Cr0.75 Mn0.25 Se alloy is predicted as a promising candidate as a high Curie temperature half-metallic ferrimagnet, with the tendency toward an atomic ordering of Cr and Mn atoms, that may be feasible in epitaxial growth that is thick enough for spintronic applications.

Original languageEnglish (US)
Article number064449
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number6
StatePublished - Aug 1 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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