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20 April 2024

» arxiv » 0807.1920

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Optical to UV spectra and birefringence of SiO$_2$ and TiO$_2$: First-principles calculations with excitonic effects
H. M. Lawler ; J. J. Rehr ; F. Vila ; S. D. Dalosto ; E. L. Shirley ; Z. H. Levine ;
Date:	11 Jul 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 extsc{NBSE} code combined with ground-state density-functional theory calculations from the electronic structure code extsc{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.
Source:	arXiv, 0807.1920
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