Volume 31 Issue 02
Feb.  2005
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Cao Honghong, Huang Haibo, Chen Qianget al. Ab initio calculations of anatase TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2005, 31(02): 251-254. (in Chinese)
Citation: Cao Honghong, Huang Haibo, Chen Qianget al. Ab initio calculations of anatase TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2005, 31(02): 251-254. (in Chinese)

Ab initio calculations of anatase TiO2

  • Received Date: 20 Jun 2004
  • Publish Date: 28 Feb 2005
  • When photoelectrochemical cell possessing an anode of TiO2 was reported, photocatalysis has developed into a major area of intensive investigation. The results of the self-consistent calculations on the anatase phase of TiO2 was presented. The calculations were performed using the full potential-linearized augmented plane wave method (FPLAPW) in the framework of the density functional theory (DFT). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment. Electronic structures were calculated such as band structure and X-ray spectra,etc.

     

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