First-principles study of LiBaF3 crystals containing interstitial fluoride
| Autor: | Fang Cheng, Qiren Zhang, Xiuwen Zhou, Hailing Qiao, Tingyu Liu |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
Absorption spectroscopy
Physics::Optics General Physics and Astronomy Ion Crystal Condensed Matter::Materials Science chemistry.chemical_compound Crystallography chemistry Absorption band Condensed Matter::Superconductivity Atom CASTEP Physics::Atomic and Molecular Clusters General Materials Science Density functional theory Fluoride |
| Zdroj: | Current Applied Physics. 10:1286-1289 |
| ISSN: | 1567-1739 |
| Popis: | The positions of the interstitial fluoride atoms in LiBaF 3 crystal are simulated by GULP. It is found that the formation energy is low when interstitial fluoride atoms at the center of the edge of the cube formed by Ba ions. The electronic structures and absorption bands for the perfect LiBaF 3 crystal and the LiBaF 3 crystal containing interstitial fluoride have been calculated using density functional theory code CASTEP. It is predicted that the interstitial fluoride atom combine with a formal lattice fluoride ion forming H center causes the 320 nm absorption band. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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