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2009年12月03日

【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

摘要

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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  • 赵宇军 邀请

    华南理工大学,广东

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