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题名: First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2
作者: Peng, HW;  Li, JB;  Li, SS;  Xia, JB
发表日期: 2008
摘要: We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.
KOS主题词: Titanium dioxide;  titanium oxides;  room temperature;  Semiconductors;  Ferromagnetism;  Example;  Modeling
刊名: JOURNAL OF PHYSICS-CONDENSED MATTER
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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推荐引用方式:
Peng, HW ; Li, JB ; Li, SS ; Xia, JB .First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2 ,JOURNAL OF PHYSICS-CONDENSED MATTER,2008 ,20(12): Art. No. 125207
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