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[資源]
【分享】paper show--Visible light-driven photovoltaic materials
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,作者：Guodong Liu, (第一作者)Changhui Ye 2,所在學(xué)�；騿挝唬闼趩挝唬篕ey Laboratory of Materials Physics and Anhui Key Laboratory of Nanomaterials and Nanotechnology, Institute of Solid State Physics, Chinese Academy of Sciences 3,文章題目 ：Visible light-driven photovoltaic materials: La+N and Bi+N co-doped NaNbO3 by first principles 4,期刊名 ：J. Phys.: Condens. Matter 5,年份，卷（期），起止頁碼 ：Volume 22,2010, Pages 046002 6,影響因子 :1.964 7,文章鏈接 ：http://iopscience.iop.org/0953-8984/22/4/046002/ 8,摘要： The electronic properties and the trends with varying dopant atomic number of III, IV, and V main group elements in MgO have been investigated using density functional theory. It is found that all of the geometry-optimized systems with the dopant atom replacing O in MgO exhibit half-metallic ferromagnetic properties regardless of metal or non-metal doping, and this agrees well with other theoretical computations. However, because of the high formation energy of metal atoms substituting for O atoms, we have calculated metal atom substitution for the Mg atom in MgO. We found that this system has a paramagnetic state and the formation energy is much lower than that of the former case. Finally, we have performed calculations for MgO doped with an F atom which shows a metallic behavior 9,文章納米盤鏈接：必須發(fā)到納米盤，方便進不了數(shù)據(jù)庫的朋友查閱。http://d.namipan.com/d/70378f7df ... 247a67172ffb3720b00 [ Last edited by dongdong3881 on 2010-11-17 at 17:06 ] |
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