Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre
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-Xa) method. It is concluded from the calculated results that the energy levels of th...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
IOP PUBLISHING LTD
2011
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/3261 |
| Summary: | 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-Xa) 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. |
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