Article

Determination of Co spin state in rutile Co:TiO2

National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, People’s Republic of China
Journal of Applied Physics (impact factor: 2.17). 01/2010; DOI:10.1063/1.3272855 pp.123918 - 123918-4
Source: IEEE Xplore

ABSTRACT X-ray absorption near-edge structure (XANES) and first-principles calculations are employed to determine the Co spin state in the Co-doped TiO 2 thin films. Based on the experiments and the theoretical calculations, we find that the transition of Co 1s electron to the unoccupied Co 3d eg states is clarified from the pre-edge single-peak in the Co K -edge XANES spectrum of the Co-doped TiO 2 thin film, and that the Co 3d t2g states are occupied while the eg states are partially unoccupied. This suggests a low-spin configuration of the substitutional Co 2+ in the Co-doped TiO 2 thin film. The studies demonstrate the ability of Co K -edge XANES to provide information on spin state of Co ions in the Co-doped TiO 2 .

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Keywords

Co 1s electron
 
Co ions
 
Co K -edge XANES
 
Co K -edge XANES spectrum
 
Co-doped TiO <sub>2</sub> thin film
 
Co-doped TiO <sub>2</sub> thin films
 
first-principles calculations
 
low-spin configuration
 
pre-edge single-peak
 
substitutional Co <sup>2+</sup>
 
theoretical calculations
 
unoccupied Co 3d e<sub>g</sub> states
 
X-ray absorption near-edge structure