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赵宇军

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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,():

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摘要/描述

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.

【免责声明】以下全部内容由[赵宇军]上传于[2009年12月03日 20时03分38秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

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