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Optical to UV spectra and birefringence of SiO$_2$ and TiO$_2$: First-principles calculations with excitonic effects
- Publication Year :
- 2008
-
Abstract
- A first principles approach is presented for calculations of optical -- ultraviolet (UV) spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the \textsc{NBSE} code combined with ground-state density-functional theory calculations from the electronic structure code \textsc{ABINIT}. Test calculations for bulk Si are presented, and the approach is illustrated with calculations of the optical spectra and birefringence of $\alpha$-phase SiO$_2$ and the rutile and anatase phases of TiO$_2$. An interpretation of the strong birefringence in TiO$_2$ is presented.<br />Comment: 8 figures
- Subjects :
- Condensed Matter - Materials Science
Condensed Matter - Other Condensed Matter
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.0807.1920
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevB.78.205108