First-principles prediction of a new class of ferromagnetic semiconductors

Yu Jun Zhao*, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

Ferromagnetism in I-III-VI2 chalcopyrite semiconductors is predicted to arise from holes provided by Mn doping in the illustrative case of CuGaSe2. The first-principles calculations within the generalized gradient approximation to density functional theory demonstrate that Mn substitutes for Ga sites in CuGaSe2 with a formation energy that is ∼0.25 eV lower than that for Cu sites. Ferromagnetic CuGa1-xMn(x)Se2 is found to be a half-metallic material with a magnetic moment of 4 μB per Mn for x≥0.25, and its estimated Curie temperature is more than 110 K. We suggest that higher Curie temperatures may be achieved for this new class of ferromagnetic semiconductors based on Mn-doped I-III-VI2 chalcopyrites by employing other materials with a smaller lattice constant such as CuGaSe2 and CuAlSe2.

Original languageEnglish (US)
Pages (from-to)145-150
Number of pages6
JournalJournal of Magnetism and Magnetic Materials
Volume246
Issue number1-2
DOIs
StatePublished - Apr 2002

Funding

We thank J.K. Furdyna, J.B. Ketterson and W.T. Geng for fruitful discussions. Work supported by the US National Science Foundation (through the Northwestern University Materials Research Center).

Keywords

  • Chalcopyrites
  • Ferromagnetism
  • Semiconductors
  • Theoretical calculations

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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