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boldmath Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre |
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| Authors: | Kang Ling-Ling Liu Ting-Yu Zhang Qi-Ren Xu Ling-Zhi and Zhang Fei-Wu |
| Institution: | College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China;College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China;College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China;College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China;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 |
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