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|Author(s):||H M. Lawler; J J. Rehr; F Vila; SD Dalosto; Eric L. Shirley; Zachary H. Levine;|
|Title:||Optical to UV spectra and birefringence of SiO2 and TiO2: first-principles calculations with excitonic effects|
|Published:||January 01, 2008|
|Abstract:||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)|
|Keywords:||Bethe-Salpeter calculation , rutile , anatase , quartz , birefringence|