Lawler, H.
, Rehr, J.
, Vila, F.
, Dalosto, S.
, Shirley, E.
and Levine, Z.
(2008),
Optical to UV spectra and birefringence of SiO2 and TiO2: first-principles calculations with excitonic effects, Physical Review B (Condensed Matter and Materials Physics)
(Accessed April 23, 2024)
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Optical to UV spectra and birefringence of SiO2 and TiO2: first-principles calculations with excitonic effects
Published
Author(s)
H M. Lawler, J J. Rehr, F Vila, SD Dalosto, ,
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)
Pub Type
Journals
Keywords
Bethe-Salpeter calculation , rutile , anatase , quartz , birefringence
Citation
Created December 31, 2007, Updated October 12, 2021