标题:First-principles calculations of electronic and optical properties of F, C-codoped cubic HfO2
作者:Zhang, Yu-Fen;Ren, Hao;Hou, Zhi-Tao
作者机构:Univ Jinan, Sch Chem & Chem Engn, Jinan 250022, Peoples R China;Univ Jinan, Sch Chem & Chem Engn, Jinan 250022, Peoples
来源:Journal of Magnetism and Magnetic Materials
出版年:2015
页码:61-64
关键词:DFT;Electronic and optical properties;Codoping;Cubic HfO2
摘要:First principles calculations based on OFT I U were performed on electronic and optical properties of F, C-codoped cubic HfO2. The calculations show that strong 2p-2p/5d admixtures result in half-metallic ferromagnetism behaviors of F, C-codoped cubic HfO2. Both the direct 2p-2p interaction and the indirect 2p-5d/2p-2p coupling interactions can be expected to contribute to the long-range magnetic coupling. Meanwhile, F and C codoping induces obvious increase of refractive index and new steep absorption peaks at lower energy region similar to 2.8 eV, which can be used for photoabsorption applications. (C) 2014 Elsevier BM. All rights reserved
资源类型:期刊论文
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