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【期刊论文】First-principles prediction of a new class of ferromagnetic semiconductors
赵宇军, Yu-Jun Zhao*, A.J. Freeman
Journal of Magnetism and Magnetic Materials 246 (2002) 145-150,-0001,():
-1年11月30日
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-princi plescalculations within the generalized gradientapproximation 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.
Ferromagnetism, Semiconductors, Chalcopyrites, Theoretical calculations
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