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- W3023065549 abstract "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−xMnxSe2 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." @default.
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- W3023065549 date "2002-03-01" @default.
- W3023065549 modified "2023-09-25" @default.
- W3023065549 title "First-principles prediction of a new class of ferromagnetic semiconductors" @default.
- W3023065549 hasPublicationYear "2002" @default.
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