Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom
The electronic structures of the perfect BaMoO4 and BaMoO4 crystals containing an interstitial oxygenatom situated at an appropriate position with the total energy being the lowest are studied within the framework of the density functional theory with the lattice structure optimized. The calculated...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
Elsevier Science Limited
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/47659 |
| _version_ | 1848757894385762304 |
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| author | Zhao, H. Zhang, Feiwu Guo, X. Zhang, Q. Liu, T. |
| author_facet | Zhao, H. Zhang, Feiwu Guo, X. Zhang, Q. Liu, T. |
| author_sort | Zhao, H. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The electronic structures of the perfect BaMoO4 and BaMoO4 crystals containing an interstitial oxygenatom situated at an appropriate position with the total energy being the lowest are studied within the framework of the density functional theory with the lattice structure optimized. The calculated results reveal that the interstitial oxygen atom situated at two different interstitial sites would combine with formal lattice oxygen ions forming molecular ions in two different ways, and the interstitial oxygenatom would cause visible range absorption band peaked at about 320nm. |
| first_indexed | 2025-11-14T09:35:21Z |
| format | Journal Article |
| id | curtin-20.500.11937-47659 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:35:21Z |
| publishDate | 2010 |
| publisher | Elsevier Science Limited |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-476592017-09-13T15:58:10Z Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom Zhao, H. Zhang, Feiwu Guo, X. Zhang, Q. Liu, T. Abinitio calculations Electronicstructure Defects The electronic structures of the perfect BaMoO4 and BaMoO4 crystals containing an interstitial oxygenatom situated at an appropriate position with the total energy being the lowest are studied within the framework of the density functional theory with the lattice structure optimized. The calculated results reveal that the interstitial oxygen atom situated at two different interstitial sites would combine with formal lattice oxygen ions forming molecular ions in two different ways, and the interstitial oxygenatom would cause visible range absorption band peaked at about 320nm. 2010 Journal Article http://hdl.handle.net/20.500.11937/47659 10.1016/j.jpcs.2010.08.013 Elsevier Science Limited fulltext |
| spellingShingle | Abinitio calculations Electronicstructure Defects Zhao, H. Zhang, Feiwu Guo, X. Zhang, Q. Liu, T. Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom |
| title | Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom |
| title_full | Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom |
| title_fullStr | Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom |
| title_full_unstemmed | Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom |
| title_short | Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom |
| title_sort | ab initio study of electronic structures of bamoo4 crystals containing an interstitial oxygen atom |
| topic | Abinitio calculations Electronicstructure Defects |
| url | http://hdl.handle.net/20.500.11937/47659 |