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...
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| Format: | Journal Article |
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IOP PUBLISHING LTD
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/3261 |
| _version_ | 1848744183439818752 |
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| author | Kang, L. Liu, T. Zhang, Q. Xu, L. Zhang, Feiwu |
| author_facet | Kang, L. Liu, T. Zhang, Q. Xu, L. Zhang, Feiwu |
| author_sort | Kang, L. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T05:57:25Z |
| format | Journal Article |
| id | curtin-20.500.11937-3261 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T05:57:25Z |
| publishDate | 2011 |
| publisher | IOP PUBLISHING LTD |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-32612019-02-19T05:34:53Z Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre Kang, L. Liu, T. Zhang, Q. Xu, L. Zhang, Feiwu DV-Xα (numerically discrete variational method) BaMgF4 crystal electronic structures F-type 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 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. 2011 Journal Article http://hdl.handle.net/20.500.11937/3261 10.1088/1674-1056/20/4/047101 IOP PUBLISHING LTD fulltext |
| spellingShingle | DV-Xα (numerically discrete variational method) BaMgF4 crystal electronic structures F-type colour centre Kang, L. Liu, T. Zhang, Q. Xu, L. Zhang, Feiwu Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre |
| title | Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre |
| title_full | Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre |
| title_fullStr | Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre |
| title_full_unstemmed | Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre |
| title_short | Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre |
| title_sort | study of electronic structures and absorption bands of bamgf4 crystal with f colour centre |
| topic | DV-Xα (numerically discrete variational method) BaMgF4 crystal electronic structures F-type colour centre |
| url | http://hdl.handle.net/20.500.11937/3261 |