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Co-doped rutile TiO2-δ thin films studied by XANES and first principles calculations

Qinghua Liu et al 2009 J. Phys.: Conf. Ser. 190 012107 (4pp)   doi: 10.1088/1742-6596/190/1/012107  Help

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Qinghua Liu, Yong Jiang, Wensheng Yan, Zhihu Sun, Zhiyun Pan, Tao Yao, Ziyu Wu and Shiqiang Wei
National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P.R. China
E-mail: sqwei@ustc.edu.cn

Abstract. The x-ray absorption near-edge structure (XANES) and first-principles calculations were employed to study the local structure and magnetic origin of Co-doped rutile TiO2 thin film. It is found that the experimental Co K-edge XANES can be reproduced by the calculated spectrum of substitutional Co (CoTi) with O vacancy (VO), suggesting the coexistence of CoTi and VO in this system. First-principles total energy calculations further reveal that the O vacancy prefers to reside near the Co ion and substantially facilitates the impurity doping. The electronic structure analysis indicates that the O vacancy can mediate the ferromagnetic interaction between the CoTi ions and thus is responsible for the observed room-temperature ferromagnetism in the Co-doped TiO2-δ thin films.

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