A first-principles approach is presented for calculations of optical to ultraviolet spectra including excitonic effects. The approach is based on the Bethe-Salpeter equation calculations using the NBSE code combined with ABINIT. The approach is illustrated with calculations of the optical spectra and birefringence of alpha-phase SiO2 and the rutile and anatase phases of TiO2.
Citation: Physical Review B (Condensed Matter and Materials Physics)
Pub Type: Journals
Bethe-Salpeter calculation , rutile , anatase , quartz , birefringence