Mn-doped CuGaS2 chalcopyrites: An ab initio study of ferromagnetic semiconductors

Silvia Picozzi, Yu Jun Zhao, Arthur J. Freeman, Bernard Delley

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35 Citations (Scopus)


Stimulated by our recent findings suggesting that the I-III-VI2 chalcopyrites could be a different class of ferromagnetic semiconductors, we performed first-principles calculations within density-functional theory and the generalized gradient approximation for Mn-doped CuGaS2. Our calculations confirm the previous theoretical predictions on CuGaSe2, that the ferromagnetic spin configuration is strongly favored. Mn is found to be, as expected, both a source of localized magnetic moments and an acceptor; thus, our results seem to support the general idea that ferromagnetism is stabilized through a carrier-mediated interaction. For all the systems, we find a half-metallic character, consistent with the integer value of the total magnetic moment of 4μB per Mn atom. This is particularly important for spin-injection applications: in a significant energy range (i.e., about 0.5 eV in the dilute case) around the Fermi level relevant for spin injection, the holes will have a well-defined spin. A simple Heisenberg model to estimate the Curie temperature Tc in ordered CuMnxGa1-xS2 alloys gives Tc ∼ 160 K, therefore suggesting the possible importance of this class of ferromagnetic semiconductors for spintronic applications.

Original languageEnglish
Article number205206
Pages (from-to)2052061-2052066
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - Nov 15 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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