Energy Band Structure and Optical Properties of LiNaSO4 Crystals
| Autor: | M. Ya. Rudysh, P. A. Shchepanskyi, R. S. Brezvin, B. V. Andrievskii, V. Yo. Stadnyk |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Band gap Physics::Optics chemistry.chemical_element 02 engineering and technology Electron Dielectric 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials 010309 optics Crystal chemistry 0103 physical sciences Physics::Atomic and Molecular Clusters Lithium Density functional theory 0210 nano-technology Electronic band structure Refractive index |
| Zdroj: | Optics and Spectroscopy. 125:353-357 |
| ISSN: | 1562-6911 0030-400X |
| Popis: | The energy band structure of a LiNaSO4 has been calculated within the framework of density functional theory for space group P31c. It has been established that bandgap width Eg in the GGA approximation is 5.49 eV. The valence band top is generally formed of oxygen p-electrons, while the conduction band bottom is composed of lithium and sodium s-states. The effect of the cationic substitution Na → K → Rb → NH4 on the electron structure of LiBSO4 group crystals is considered. Based on the calculated dielectric functions, the spectral dependences of the refractive indices and extinction coefficient of a crystal were calculated and compared with experimental data. |
| Databáze: | OpenAIRE |
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