Optical to UV spectra and birefringence of SiO$_2$ and TiO$_2$: First-principles calculations with excitonic effects

Autor:	Lawler, H. M., Rehr, J. J., Vila, F., Dalosto, S. D., Shirley, E. L., Levine, Z. H.
Rok vydání:	2008
Předmět:	Condensed Matter - Materials Science Condensed Matter - Other Condensed Matter
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevB.78.205108
Popis:	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. Comment: 8 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/0807.1920 Zobrazit plný text záznamu View this record from Arxiv