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Chin. Phys. B, 2011, Vol. 20(4): 047101    DOI: 10.1088/1674-1056/20/4/047101

boldmath Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre

Kang Ling-Linga, Liu Ting-Yua, Zhang Qi-Rena, Xu Ling-Zhia, Zhang Fei-Wub
a College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China; b Nanochemistry Research Institute, Curtin University, GPO Box U1987, Perth, WA 6845, Australia
Abstract  The electronic structures of BaMgF4 crystals containing an F colour centre are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. It is concluded from the calculated results that the energy levels of the F colour centre are located in the forbidden band. The optical transition energy from the ground state to the excited state for the F colour centre is about 5.12 eV, which corresponds to the 242-nm absorption band. These calculated results can explain the origin of the absorption bands.
Keywords:  electronic structures      F-type colour centre      DV-Xα (numerically discrete variational method)      BaMgF4 crystal     
Received:  08 August 2010      Published:  15 April 2011
PACS:  71.15.-m (Methods of electronic structure calculations)  
  76.30.Mi (Color centers and other defects)  
Fund: Project supported by the Foundation of Shanghai Municipal Education Committee, China (Grant No. 09YZ210) and the Shanghai Leading Academic Discipline Project (Grant No. S30502).

Cite this article: 

Kang Ling-Ling, Liu Ting-Yu, Zhang Qi-Ren, Xu Ling-Zhi, Zhang Fei-Wu boldmath Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre 2011 Chin. Phys. B 20 047101

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