The electronic structures and optical properties of BaTiO3 and SrTiO3 using first-principles calculations
| Autor: | C. B. Samantaray, Hyunsang Hwang, Hyunjun Sim |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
Materials science
Condensed matter physics business.industry Band gap General Engineering Electronic structure Brillouin zone Condensed Matter::Materials Science chemistry.chemical_compound Optics chemistry Density of states Strontium titanate Local-density approximation business Electronic band structure Refractive index |
| Zdroj: | Microelectronics Journal. 36:725-728 |
| ISSN: | 0026-2692 |
| DOI: | 10.1016/j.mejo.2005.03.001 |
| Popis: | The electronic-energy band structures and total density of states (TDOS) for bulk BaTiO 3 and SrTiO 3 were calculated by the first-principles calculations using density-functional theory and local-density approximation. The calculated band structure of BaTiO 3 and SrTiO 3 show the energy band gaps of 1.81 and 1.92 eV at the Γ point in the Brillouin zone, respectively. The optical properties of the both perovskites in the core-level spectra are investigated by the first principles under scissor approximation. The optical constants like refractive index and extinction coefficient of both BaTiO 3 and SrTiO 3 were derived from the calculated real and imaginary parts of the dielectric function. The calculated spectra were compared with the experimental results for BaTiO 3 , SrTiO 3 in good agreement. |
| Databáze: | OpenAIRE |
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