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

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.

arXiv comment8 figures

References in corpus (1)

• The GW method

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