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

doi:10.1103/PhysRevB.78.205108

paper

Optical to UV spectra and birefringence of SiO $_{2}$ and TiO $_{2}$ : First-principles calculations with excitonic effects

arXiv:0807.1920 · doi:10.1103/PhysRevB.78.205108

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 $α$ -phase SiO $_{2}$ and the rutile and anatase phases of TiO $_{2}$ . An interpretation of the strong birefringence in TiO $_{2}$ is presented.

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Optical to UV spectra and birefringence of SiO2​ and TiO2​: First-principles calculations with excitonic effects

Abstract

Optical to UV spectra and birefringence of SiO $_{2}$ and TiO $_{2}$ : First-principles calculations with excitonic effects