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

Authors :
Lawler, H. M.
Rehr, J. J.
Vila, F.
Dalosto, S. D.
Shirley, E. L.
Levine, Z. H.
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

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