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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, Eric L. Shirley, Zachary H. Levine

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

Citation

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 May 21, 2024)

Issues

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Created December 31, 2007, Updated October 12, 2021